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/H65-7a5e108d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H65-7a5e108d/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/H65-7a5e108d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H65-7a5e108d/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/H65-7a5e108d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H65-7a5e108d/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/H65-7a5e108d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H65-7a5e108d/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/H65-7a5e108d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H65-7a5e108d/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/H65-7a5e108d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H65-7a5e108d/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/H65-7a5e108d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H65-7a5e108d/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/H65-7a5e108d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H65-7a5e108d/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/H65-7a5e108d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H65-7a5e108d/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/H65-7a5e108d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H65-7a5e108d/inputs/seq.fa: 2 curr_seq: _ACACACACACACACACACACA_ curr_seq: _UGUGUGUGUGUGUGUGUGUGU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACACACACACACACACACACA chainId: B, chainSeq: UGUGUGUGUGUGUGUGUGUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 648.936612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 648.936612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248585 (E_RNA) where: Base-Base interactions energy: -7.341 where: short stacking energy: -7.341 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -361.618842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260742 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -104.753 Base-Backbone interact. energy: -0.256 local terms energy: -128.983560 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -345.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.130775 (E_RNA) where: Base-Base interactions energy: -249.119 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.331 local terms energy: -115.881385 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -417.671079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.671079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.805419 (E_RNA) where: Base-Base interactions energy: -294.122 where: short stacking energy: -109.024 Base-Backbone interact. energy: -0.166 local terms energy: -134.910513 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -314.709239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.709239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683677 (E_RNA) where: Base-Base interactions energy: -216.938 where: short stacking energy: -78.551 Base-Backbone interact. energy: 1.013 local terms energy: -112.758492 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 13.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -289.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.828724 (E_RNA) where: Base-Base interactions energy: -197.553 where: short stacking energy: -77.274 Base-Backbone interact. energy: -0.163 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -320.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.353749 (E_RNA) where: Base-Base interactions energy: -241.526 where: short stacking energy: -93.131 Base-Backbone interact. energy: -2.062 local terms energy: -95.547989 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -251.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.396918 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -54.039 Base-Backbone interact. energy: -1.413 local terms energy: -89.086481 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -4.681 Dist. restrs. and SS energy: 18.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -234.836389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.921974 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -59.912 Base-Backbone interact. energy: 1.146 local terms energy: -98.309838 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -284.661358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.661358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.791987 (E_RNA) where: Base-Base interactions energy: -203.510 where: short stacking energy: -73.827 Base-Backbone interact. energy: -1.941 local terms energy: -106.693818 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -268.735071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.735071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005784 (E_RNA) where: Base-Base interactions energy: -197.941 where: short stacking energy: -87.300 Base-Backbone interact. energy: -0.776 local terms energy: -86.288852 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -394.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.457595 (E_RNA) where: Base-Base interactions energy: -285.849 where: short stacking energy: -118.691 Base-Backbone interact. energy: -0.953 local terms energy: -125.729415 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -435.331052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.331052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.727401 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.729 local terms energy: -130.127622 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -364.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840057 (E_RNA) where: Base-Base interactions energy: -265.302 where: short stacking energy: -95.701 Base-Backbone interact. energy: 0.537 local terms energy: -119.089678 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 17.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -355.781715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.781715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.899019 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -102.904 Base-Backbone interact. energy: -0.237 local terms energy: -105.090088 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -351.522017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.522017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.601927 (E_RNA) where: Base-Base interactions energy: -255.357 where: short stacking energy: -96.733 Base-Backbone interact. energy: -0.154 local terms energy: -111.086211 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 13.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -377.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.311299 (E_RNA) where: Base-Base interactions energy: -265.836 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.407 local terms energy: -123.068662 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 11.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -384.377662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711776 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.138 local terms energy: -110.233754 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -329.449784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.449784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.164541 (E_RNA) where: Base-Base interactions energy: -248.627 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.211 local terms energy: -104.294041 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 21.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -335.094099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.265752 (E_RNA) where: Base-Base interactions energy: -255.305 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.087 local terms energy: -88.873184 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -323.188429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.188429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.037207 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.300 local terms energy: -93.663612 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 15.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -457.511666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.511666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.983941 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -128.751 Base-Backbone interact. energy: -0.379 local terms energy: -139.087740 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -400.070128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.070128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.332664 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -112.089 Base-Backbone interact. energy: -0.286 local terms energy: -124.883058 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -371.453911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.453911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.281106 (E_RNA) where: Base-Base interactions energy: -269.697 where: short stacking energy: -93.474 Base-Backbone interact. energy: -0.686 local terms energy: -117.898684 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.178159 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -103.250 Base-Backbone interact. energy: -0.597 local terms energy: -93.024421 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 13.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -415.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.367373 (E_RNA) where: Base-Base interactions energy: -303.371 where: short stacking energy: -113.794 Base-Backbone interact. energy: -0.051 local terms energy: -118.946044 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -390.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.870495 (E_RNA) where: Base-Base interactions energy: -282.297 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.558 local terms energy: -123.091640 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.623443 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -91.978 Base-Backbone interact. energy: -0.845 local terms energy: -113.755959 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: 21.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -404.195395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.195395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.302920 (E_RNA) where: Base-Base interactions energy: -288.701 where: short stacking energy: -107.950 Base-Backbone interact. energy: -1.430 local terms energy: -125.171747 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -336.182531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.182531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006640 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.936 local terms energy: -108.347815 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -16.423 Dist. restrs. and SS energy: 13.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -361.186213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394096 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -96.614 Base-Backbone interact. energy: -0.628 local terms energy: -101.326905 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -468.850581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.850581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.083848 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -124.064 Base-Backbone interact. energy: -0.912 local terms energy: -126.778289 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 8.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -383.555099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.555099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.786267 (E_RNA) where: Base-Base interactions energy: -283.588 where: short stacking energy: -105.016 Base-Backbone interact. energy: 1.218 local terms energy: -113.416601 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -388.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.035792 (E_RNA) where: Base-Base interactions energy: -291.443 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.413 local terms energy: -117.141876 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -9.534 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 18.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.860769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.633288 (E_RNA) where: Base-Base interactions energy: -317.144 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.350 local terms energy: -126.139403 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: 11.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -371.951861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.754077 (E_RNA) where: Base-Base interactions energy: -269.821 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.865 local terms energy: -118.067484 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -405.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054829 (E_RNA) where: Base-Base interactions energy: -295.213 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.204 local terms energy: -131.637464 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -379.627487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078606 (E_RNA) where: Base-Base interactions energy: -274.153 where: short stacking energy: -99.091 Base-Backbone interact. energy: -1.236 local terms energy: -116.688851 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 12.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -462.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.316282 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.626 local terms energy: -135.716197 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -417.776511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.776511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.295432 (E_RNA) where: Base-Base interactions energy: -314.154 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.202 local terms energy: -123.322097 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 19.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.150670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.150670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.541382 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -126.988 Base-Backbone interact. energy: -1.100 local terms energy: -130.535689 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 9.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -385.714440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.216977 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -108.525 Base-Backbone interact. energy: -1.166 local terms energy: -116.821817 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 18.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -430.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207299 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.789 local terms energy: -128.306198 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 28.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -395.204635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.204635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.701811 (E_RNA) where: Base-Base interactions energy: -295.604 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.130 local terms energy: -107.590787 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -380.784942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.533032 (E_RNA) where: Base-Base interactions energy: -291.502 where: short stacking energy: -108.007 Base-Backbone interact. energy: 3.966 local terms energy: -113.276115 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.468490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.468490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.411388 (E_RNA) where: Base-Base interactions energy: -339.946 where: short stacking energy: -132.494 Base-Backbone interact. energy: -1.504 local terms energy: -138.961556 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 12.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -477.582250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.582250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512022 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -132.036 Base-Backbone interact. energy: 1.596 local terms energy: -142.703369 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -416.330900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.330900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.196623 (E_RNA) where: Base-Base interactions energy: -309.944 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.563 local terms energy: -122.982577 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 16.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -454.473534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.473534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.580555 (E_RNA) where: Base-Base interactions energy: -337.895 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.791 local terms energy: -136.894795 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 21.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -386.235795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.835743 (E_RNA) where: Base-Base interactions energy: -282.162 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.722 local terms energy: -122.951374 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 19.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -464.011618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.383214 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.173 local terms energy: -131.444472 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -410.862758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.862758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.810581 (E_RNA) where: Base-Base interactions energy: -318.359 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.478 local terms energy: -105.973704 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -418.951729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.951729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.249192 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -127.989 Base-Backbone interact. energy: -1.623 local terms energy: -105.728295 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -35.713 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.938102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.938102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.216862 (E_RNA) where: Base-Base interactions energy: -356.134 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.088 local terms energy: -137.994233 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -466.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.032419 (E_RNA) where: Base-Base interactions energy: -341.794 where: short stacking energy: -130.689 Base-Backbone interact. energy: -1.046 local terms energy: -129.192663 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -449.236555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.236555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.574649 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -120.779 Base-Backbone interact. energy: -1.471 local terms energy: -127.713214 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -460.999908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.999908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.342494 (E_RNA) where: Base-Base interactions energy: -336.181 where: short stacking energy: -128.783 Base-Backbone interact. energy: 0.967 local terms energy: -137.128653 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 11.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -458.758005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891540 (E_RNA) where: Base-Base interactions energy: -330.097 where: short stacking energy: -138.627 Base-Backbone interact. energy: -0.480 local terms energy: -137.314465 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -386.487765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.487765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.602543 (E_RNA) where: Base-Base interactions energy: -292.546 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.885 local terms energy: -112.171601 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -27.082 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -488.286123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222264 (E_RNA) where: Base-Base interactions energy: -360.801 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.607 local terms energy: -128.814699 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -397.916222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.916222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.311619 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -103.038 Base-Backbone interact. energy: 1.047 local terms energy: -117.534827 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -384.672991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964849 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -111.593 Base-Backbone interact. energy: 0.207 local terms energy: -118.752075 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 15.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -415.354972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.354972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237395 (E_RNA) where: Base-Base interactions energy: -321.641 where: short stacking energy: -123.008 Base-Backbone interact. energy: -0.558 local terms energy: -105.037820 where: bonds (distance) C4'-P energy: -7.874 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.758770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.758770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.599004 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -135.932 Base-Backbone interact. energy: -0.410 local terms energy: -139.289431 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -34.307 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -474.366531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.366531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568988 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -134.874 Base-Backbone interact. energy: 0.019 local terms energy: -132.161136 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -467.224881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.224881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.422847 (E_RNA) where: Base-Base interactions energy: -350.156 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.500 local terms energy: -132.767111 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 16.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -472.196516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.196516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.681913 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -136.220 Base-Backbone interact. energy: -0.524 local terms energy: -126.683126 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 12.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -459.769139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.769139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.838448 (E_RNA) where: Base-Base interactions energy: -337.134 where: short stacking energy: -137.403 Base-Backbone interact. energy: -0.595 local terms energy: -134.111226 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 12.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -416.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.085104 (E_RNA) where: Base-Base interactions energy: -310.957 where: short stacking energy: -115.107 Base-Backbone interact. energy: -1.491 local terms energy: -116.636447 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -472.769777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.769777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.450977 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.297 local terms energy: -127.508980 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 11.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -417.183667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.183667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.209956 (E_RNA) where: Base-Base interactions energy: -303.172 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.415 local terms energy: -119.622872 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -421.256489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.256489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.198778 (E_RNA) where: Base-Base interactions energy: -311.861 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.508 local terms energy: -117.829446 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -481.190510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.190510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.000524 (E_RNA) where: Base-Base interactions energy: -350.025 where: short stacking energy: -127.368 Base-Backbone interact. energy: -1.021 local terms energy: -136.954594 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 6.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -465.108468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.108468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426835 (E_RNA) where: Base-Base interactions energy: -345.216 where: short stacking energy: -132.654 Base-Backbone interact. energy: -0.326 local terms energy: -127.990695 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -456.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.377822 (E_RNA) where: Base-Base interactions energy: -342.871 where: short stacking energy: -126.939 Base-Backbone interact. energy: -0.386 local terms energy: -133.120739 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 19.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -507.851340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503038 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.563 local terms energy: -135.040503 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -448.081580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.081580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.077080 (E_RNA) where: Base-Base interactions energy: -332.018 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.022 local terms energy: -123.036755 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -473.901954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.901954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.055023 (E_RNA) where: Base-Base interactions energy: -351.600 where: short stacking energy: -126.334 Base-Backbone interact. energy: -0.204 local terms energy: -132.251653 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -438.588706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.588706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.618839 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -130.194 Base-Backbone interact. energy: -1.115 local terms energy: -127.856832 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 14.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -461.276900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.276900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.959933 (E_RNA) where: Base-Base interactions energy: -340.475 where: short stacking energy: -128.120 Base-Backbone interact. energy: 0.993 local terms energy: -130.477848 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -426.325751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.325751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.600787 (E_RNA) where: Base-Base interactions energy: -313.520 where: short stacking energy: -118.333 Base-Backbone interact. energy: -1.200 local terms energy: -119.881047 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -512.517811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.517811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.866468 (E_RNA) where: Base-Base interactions energy: -380.018 where: short stacking energy: -138.014 Base-Backbone interact. energy: -1.231 local terms energy: -136.616940 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -509.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930947 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -143.192 Base-Backbone interact. energy: 2.924 local terms energy: -140.673291 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.718359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.718359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.061702 (E_RNA) where: Base-Base interactions energy: -360.577 where: short stacking energy: -132.755 Base-Backbone interact. energy: 0.289 local terms energy: -132.970788 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -451.582530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.124717 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -128.776 Base-Backbone interact. energy: -1.550 local terms energy: -128.780185 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 18.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -481.443323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.443323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.142629 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.333 local terms energy: -114.662869 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -458.528059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.528059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.305665 (E_RNA) where: Base-Base interactions energy: -344.674 where: short stacking energy: -130.319 Base-Backbone interact. energy: -0.012 local terms energy: -118.619913 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -477.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.242244 (E_RNA) where: Base-Base interactions energy: -362.822 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.134 local terms energy: -122.285969 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -452.456734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.456734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.060783 (E_RNA) where: Base-Base interactions energy: -352.584 where: short stacking energy: -129.993 Base-Backbone interact. energy: -0.043 local terms energy: -108.676912 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -445.498035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.498035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.190706 (E_RNA) where: Base-Base interactions energy: -324.945 where: short stacking energy: -125.880 Base-Backbone interact. energy: -0.278 local terms energy: -126.967894 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -529.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.148484 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.808 local terms energy: -142.799594 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -509.210580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.210580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.921000 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.753 local terms energy: -140.681308 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.229865 (E_RNA) where: Base-Base interactions energy: -374.778 where: short stacking energy: -145.266 Base-Backbone interact. energy: 0.860 local terms energy: -154.311867 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -470.263342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.263342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.369829 (E_RNA) where: Base-Base interactions energy: -335.568 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.355 local terms energy: -148.876583 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -436.347727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.347727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.468739 (E_RNA) where: Base-Base interactions energy: -328.086 where: short stacking energy: -132.788 Base-Backbone interact. energy: -0.783 local terms energy: -128.600130 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 21.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -477.932575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.932575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682987 (E_RNA) where: Base-Base interactions energy: -353.945 where: short stacking energy: -133.079 Base-Backbone interact. energy: -0.035 local terms energy: -127.221117 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -504.250249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365456 (E_RNA) where: Base-Base interactions energy: -376.098 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.110 local terms energy: -132.431974 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -459.674848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.674848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.142860 (E_RNA) where: Base-Base interactions energy: -341.406 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.269 local terms energy: -125.741839 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.275 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -444.145061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.145061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.528416 (E_RNA) where: Base-Base interactions energy: -323.206 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.287 local terms energy: -127.224457 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -455.233305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.233305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.448016 (E_RNA) where: Base-Base interactions energy: -333.018 where: short stacking energy: -121.795 Base-Backbone interact. energy: -0.034 local terms energy: -130.395971 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 8.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -540.784431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.784431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150869 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -144.341 Base-Backbone interact. energy: 0.126 local terms energy: -148.799591 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -531.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.772237 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -149.040 Base-Backbone interact. energy: -0.102 local terms energy: -148.426465 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -509.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271673 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -142.685 Base-Backbone interact. energy: 0.458 local terms energy: -139.432966 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -477.270244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.273613 (E_RNA) where: Base-Base interactions energy: -340.323 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.535 local terms energy: -144.725983 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -439.008689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.008689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.176144 (E_RNA) where: Base-Base interactions energy: -314.848 where: short stacking energy: -129.807 Base-Backbone interact. energy: 0.922 local terms energy: -143.250177 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 18.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -497.659630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.659630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264590 (E_RNA) where: Base-Base interactions energy: -372.168 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.106 local terms energy: -129.991132 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -470.262656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.262656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081948 (E_RNA) where: Base-Base interactions energy: -348.990 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.099 local terms energy: -126.992050 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -466.558131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.558131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.118352 (E_RNA) where: Base-Base interactions energy: -350.501 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.381 local terms energy: -122.235607 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -443.442672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.442672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.980204 (E_RNA) where: Base-Base interactions energy: -318.059 where: short stacking energy: -113.967 Base-Backbone interact. energy: 1.663 local terms energy: -130.991378 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -448.998803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.998803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.658390 (E_RNA) where: Base-Base interactions energy: -343.941 where: short stacking energy: -132.126 Base-Backbone interact. energy: -0.100 local terms energy: -108.618100 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -541.811888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893573 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.180 local terms energy: -140.197556 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -525.623588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.623588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.135180 (E_RNA) where: Base-Base interactions energy: -378.784 where: short stacking energy: -136.995 Base-Backbone interact. energy: -0.457 local terms energy: -148.894128 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -497.967326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.887770 (E_RNA) where: Base-Base interactions energy: -361.220 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.101 local terms energy: -143.566972 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -467.401012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.401012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.804433 (E_RNA) where: Base-Base interactions energy: -343.537 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.424 local terms energy: -134.320637 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -504.373475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823196 (E_RNA) where: Base-Base interactions energy: -369.520 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.325 local terms energy: -140.978533 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -428.911556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.911556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.611568 (E_RNA) where: Base-Base interactions energy: -320.385 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.750 local terms energy: -129.476445 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 21.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -495.921452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.921452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.716800 (E_RNA) where: Base-Base interactions energy: -360.152 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.345 local terms energy: -137.220226 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 1.795 (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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -471.768698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.768698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.105875 (E_RNA) where: Base-Base interactions energy: -338.220 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.056 local terms energy: -138.829803 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -498.608372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.608372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.392366 (E_RNA) where: Base-Base interactions energy: -365.125 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.137 local terms energy: -137.129997 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -472.833472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.833472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.065518 (E_RNA) where: Base-Base interactions energy: -351.718 where: short stacking energy: -133.310 Base-Backbone interact. energy: 6.902 local terms energy: -130.663970 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -516.689701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.689701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.166089 (E_RNA) where: Base-Base interactions energy: -380.892 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.096 local terms energy: -137.178116 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -514.399863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.399863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.405437 (E_RNA) where: Base-Base interactions energy: -371.989 where: short stacking energy: -141.936 Base-Backbone interact. energy: -1.790 local terms energy: -143.626281 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -474.416517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.416517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.313252 (E_RNA) where: Base-Base interactions energy: -340.386 where: short stacking energy: -124.389 Base-Backbone interact. energy: -0.099 local terms energy: -143.828372 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 9.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -493.482675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.482675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.556422 (E_RNA) where: Base-Base interactions energy: -352.812 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.614 local terms energy: -146.131282 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -38.165 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: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -507.378541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.378541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.508634 (E_RNA) where: Base-Base interactions energy: -366.854 where: short stacking energy: -145.177 Base-Backbone interact. energy: -0.282 local terms energy: -145.373283 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 5.130 (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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -418.843495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.843495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.014167 (E_RNA) where: Base-Base interactions energy: -307.907 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.394 local terms energy: -128.713518 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 18.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -507.989761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.989761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.410314 (E_RNA) where: Base-Base interactions energy: -382.060 where: short stacking energy: -146.822 Base-Backbone interact. energy: -0.133 local terms energy: -130.217529 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -39.892 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -460.964155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.964155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.025270 (E_RNA) where: Base-Base interactions energy: -337.689 where: short stacking energy: -125.970 Base-Backbone interact. energy: 0.921 local terms energy: -127.257757 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -549.550225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.941548 (E_RNA) where: Base-Base interactions energy: -413.065 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.298 local terms energy: -136.579062 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -547.947751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.947751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931178 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.674 local terms energy: -152.156845 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -535.484588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.484588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.379851 (E_RNA) where: Base-Base interactions energy: -384.932 where: short stacking energy: -148.202 Base-Backbone interact. energy: -0.508 local terms energy: -150.939557 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -512.246262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.246262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.338349 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.620 local terms energy: -143.571444 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 7.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -478.677036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.677036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.848481 (E_RNA) where: Base-Base interactions energy: -347.249 where: short stacking energy: -134.496 Base-Backbone interact. energy: -0.362 local terms energy: -143.255683 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 10.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -510.245136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.245136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.457546 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -140.762 Base-Backbone interact. energy: -0.543 local terms energy: -140.250067 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -490.403350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.403350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.476089 (E_RNA) where: Base-Base interactions energy: -361.667 where: short stacking energy: -140.003 Base-Backbone interact. energy: -0.411 local terms energy: -134.398084 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -495.730048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.730048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.078390 (E_RNA) where: Base-Base interactions energy: -367.027 where: short stacking energy: -138.506 Base-Backbone interact. energy: -0.020 local terms energy: -132.030682 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -412.131968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.131968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.911808 (E_RNA) where: Base-Base interactions energy: -312.156 where: short stacking energy: -121.945 Base-Backbone interact. energy: -1.246 local terms energy: -123.509191 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 24.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -544.561621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.561621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.226234 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -154.262 Base-Backbone interact. energy: 0.365 local terms energy: -148.914367 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -439.981522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.981522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.280877 (E_RNA) where: Base-Base interactions energy: -339.857 where: short stacking energy: -128.953 Base-Backbone interact. energy: -0.443 local terms energy: -105.981498 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 6.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -550.496633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.496633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368584 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.037 local terms energy: -150.949880 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -534.282386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.282386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.012139 (E_RNA) where: Base-Base interactions energy: -404.843 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.377 local terms energy: -130.791238 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 1.730 (S_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: -512.354444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.354444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.055404 (E_RNA) where: Base-Base interactions energy: -384.834 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.855 local terms energy: -133.366447 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 6.701 (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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -532.013140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.013140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.628029 (E_RNA) where: Base-Base interactions energy: -385.336 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.502 local terms energy: -150.790056 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -462.893304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.893304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.468254 (E_RNA) where: Base-Base interactions energy: -340.479 where: short stacking energy: -132.727 Base-Backbone interact. energy: 0.130 local terms energy: -133.604516 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -497.320946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.320946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.615852 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.008 local terms energy: -122.092179 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -487.334578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.334578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.084111 (E_RNA) where: Base-Base interactions energy: -361.037 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.742 local terms energy: -130.305593 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -564.098262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.098262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333139 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.575 local terms energy: -145.403447 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -395.505921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.505921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.967575 (E_RNA) where: Base-Base interactions energy: -294.345 where: short stacking energy: -119.886 Base-Backbone interact. energy: -1.724 local terms energy: -117.897930 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 18.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -446.318072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.318072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.151185 (E_RNA) where: Base-Base interactions energy: -333.108 where: short stacking energy: -127.702 Base-Backbone interact. energy: -0.016 local terms energy: -117.026645 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -538.600629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.600629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.287139 (E_RNA) where: Base-Base interactions energy: -388.678 where: short stacking energy: -146.840 Base-Backbone interact. energy: -0.079 local terms energy: -153.529879 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -531.926899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.926899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983919 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -154.587 Base-Backbone interact. energy: 2.894 local terms energy: -135.293454 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -517.241959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.241959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.584047 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -143.377 Base-Backbone interact. energy: 0.034 local terms energy: -142.193989 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -507.192209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.192209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.817720 (E_RNA) where: Base-Base interactions energy: -361.267 where: short stacking energy: -135.068 Base-Backbone interact. energy: -0.910 local terms energy: -153.640736 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -503.527895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.527895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478960 (E_RNA) where: Base-Base interactions energy: -371.467 where: short stacking energy: -134.774 Base-Backbone interact. energy: -0.002 local terms energy: -137.009804 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -458.029643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.029643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.269495 (E_RNA) where: Base-Base interactions energy: -344.782 where: short stacking energy: -122.501 Base-Backbone interact. energy: -0.395 local terms energy: -121.093066 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 8.240 (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: 18 Temperature: 1.200000 Total energy: -572.792573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.792573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150829 (E_RNA) where: Base-Base interactions energy: -433.538 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.013 local terms energy: -142.031712 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -481.285276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.285276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.130171 (E_RNA) where: Base-Base interactions energy: -365.071 where: short stacking energy: -136.528 Base-Backbone interact. energy: -0.222 local terms energy: -120.837461 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -455.461505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.461505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.381664 (E_RNA) where: Base-Base interactions energy: -339.761 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.295 local terms energy: -120.325776 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -382.247037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.247037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.527487 (E_RNA) where: Base-Base interactions energy: -284.630 where: short stacking energy: -111.755 Base-Backbone interact. energy: -0.400 local terms energy: -119.497280 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 22.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -550.508187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.508187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.004150 (E_RNA) where: Base-Base interactions energy: -389.914 where: short stacking energy: -143.994 Base-Backbone interact. energy: -1.235 local terms energy: -161.854300 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 2.496 (S_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: 19 Temperature: 0.950000 Total energy: -543.993544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534328 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -143.811 Base-Backbone interact. energy: -0.783 local terms energy: -154.194015 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -523.671468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.671468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.993274 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -146.471 Base-Backbone interact. energy: -2.236 local terms energy: -140.381070 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -38.913 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -518.780495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.780495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.043041 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.378 local terms energy: -138.314783 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -490.538644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.538644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.612700 (E_RNA) where: Base-Base interactions energy: -365.865 where: short stacking energy: -137.305 Base-Backbone interact. energy: -0.734 local terms energy: -132.013564 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 8.074 (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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -577.729653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.729653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008786 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.075 local terms energy: -153.580168 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -453.066689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.066689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.190616 (E_RNA) where: Base-Base interactions energy: -334.555 where: short stacking energy: -130.082 Base-Backbone interact. energy: -1.573 local terms energy: -123.063035 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -458.380189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.380189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.215942 (E_RNA) where: Base-Base interactions energy: -348.843 where: short stacking energy: -135.763 Base-Backbone interact. energy: -0.080 local terms energy: -116.293099 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 6.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -422.943126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.943126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.425974 (E_RNA) where: Base-Base interactions energy: -328.816 where: short stacking energy: -124.591 Base-Backbone interact. energy: 0.330 local terms energy: -102.940102 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -393.382844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.382844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.961964 (E_RNA) where: Base-Base interactions energy: -303.742 where: short stacking energy: -114.661 Base-Backbone interact. energy: 0.799 local terms energy: -114.038670 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 23.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -553.453329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.453329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.785255 (E_RNA) where: Base-Base interactions energy: -401.666 where: short stacking energy: -140.268 Base-Backbone interact. energy: -0.338 local terms energy: -151.781040 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -39.217 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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -544.047146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.047146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820994 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.789 local terms energy: -153.462131 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -526.970320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.970320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931405 (E_RNA) where: Base-Base interactions energy: -386.835 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.330 local terms energy: -142.766350 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -514.718102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.718102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061939 (E_RNA) where: Base-Base interactions energy: -376.643 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.759 local terms energy: -143.659319 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -588.444231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.444231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667082 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.005 local terms energy: -155.932647 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -479.473563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.473563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.454450 (E_RNA) where: Base-Base interactions energy: -361.472 where: short stacking energy: -140.214 Base-Backbone interact. energy: -1.317 local terms energy: -124.665411 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -35.631 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: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -450.878225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.878225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.046344 (E_RNA) where: Base-Base interactions energy: -340.698 where: short stacking energy: -120.606 Base-Backbone interact. energy: -0.282 local terms energy: -116.066768 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -446.577504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.577504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.073815 (E_RNA) where: Base-Base interactions energy: -317.758 where: short stacking energy: -118.020 Base-Backbone interact. energy: -2.201 local terms energy: -132.115147 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 5.496 (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: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -447.404784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.404784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.861367 (E_RNA) where: Base-Base interactions energy: -339.832 where: short stacking energy: -115.523 Base-Backbone interact. energy: 0.187 local terms energy: -110.216054 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -403.536348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.536348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.758409 (E_RNA) where: Base-Base interactions energy: -292.065 where: short stacking energy: -119.980 Base-Backbone interact. energy: -0.576 local terms energy: -131.116788 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 20.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -545.103934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.103934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715226 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -147.721 Base-Backbone interact. energy: 0.958 local terms energy: -151.427231 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -552.137833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.137833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.686250 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.565 local terms energy: -143.281997 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -540.734985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.734985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.617998 (E_RNA) where: Base-Base interactions energy: -399.497 where: short stacking energy: -146.157 Base-Backbone interact. energy: -0.027 local terms energy: -142.094122 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -604.674285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.674285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.877403 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.122 local terms energy: -163.055961 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -518.665073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.665073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.019573 (E_RNA) where: Base-Base interactions energy: -383.135 where: short stacking energy: -143.523 Base-Backbone interact. energy: -0.390 local terms energy: -138.494648 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -490.078630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.078630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.984154 (E_RNA) where: Base-Base interactions energy: -359.332 where: short stacking energy: -141.549 Base-Backbone interact. energy: -1.606 local terms energy: -139.046916 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -473.395841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.395841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.307326 (E_RNA) where: Base-Base interactions energy: -346.616 where: short stacking energy: -131.099 Base-Backbone interact. energy: 1.270 local terms energy: -132.961708 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -460.632763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.632763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.911567 (E_RNA) where: Base-Base interactions energy: -348.881 where: short stacking energy: -125.296 Base-Backbone interact. energy: -1.896 local terms energy: -114.135321 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 4.279 (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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -422.801556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.801556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.923762 (E_RNA) where: Base-Base interactions energy: -323.635 where: short stacking energy: -127.804 Base-Backbone interact. energy: 0.430 local terms energy: -103.718280 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -385.550396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.550396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.281861 (E_RNA) where: Base-Base interactions energy: -284.416 where: short stacking energy: -112.433 Base-Backbone interact. energy: 1.009 local terms energy: -126.875500 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 24.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -576.031360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182252 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -157.854 Base-Backbone interact. energy: 0.633 local terms energy: -155.531006 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -539.685241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.685241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.381871 (E_RNA) where: Base-Base interactions energy: -387.998 where: short stacking energy: -148.675 Base-Backbone interact. energy: -0.075 local terms energy: -153.308457 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -39.144 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -604.608486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.608486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.835162 (E_RNA) where: Base-Base interactions energy: -441.742 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.006 local terms energy: -163.087047 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -524.444787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.444787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070191 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -142.871 Base-Backbone interact. energy: -0.784 local terms energy: -144.794601 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -515.129609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.129609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.377536 (E_RNA) where: Base-Base interactions energy: -385.992 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.905 local terms energy: -135.480389 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -489.604095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.604095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.651842 (E_RNA) where: Base-Base interactions energy: -361.453 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.583 local terms energy: -137.616193 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 10.048 (S_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: 22 Temperature: 1.200000 Total energy: -464.028453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.028453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.377585 (E_RNA) where: Base-Base interactions energy: -333.684 where: short stacking energy: -119.779 Base-Backbone interact. energy: 1.735 local terms energy: -137.428825 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -462.144063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.144063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.445779 (E_RNA) where: Base-Base interactions energy: -338.390 where: short stacking energy: -131.513 Base-Backbone interact. energy: -1.010 local terms energy: -130.045651 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 7.302 (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: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -454.519794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.519794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.746933 (E_RNA) where: Base-Base interactions energy: -335.242 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.044 local terms energy: -124.460965 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -385.653215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.653215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.345903 (E_RNA) where: Base-Base interactions energy: -290.099 where: short stacking energy: -116.113 Base-Backbone interact. energy: -0.430 local terms energy: -118.816941 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 23.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -576.245402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333588 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.597 local terms energy: -147.059388 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -601.099695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.099695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764794 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.002 local terms energy: -167.372682 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -527.668856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.668856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.012246 (E_RNA) where: Base-Base interactions energy: -386.684 where: short stacking energy: -148.926 Base-Backbone interact. energy: 1.008 local terms energy: -142.336313 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -40.859 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: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -518.539921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.539921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.449614 (E_RNA) where: Base-Base interactions energy: -387.341 where: short stacking energy: -144.702 Base-Backbone interact. energy: -1.084 local terms energy: -133.024910 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -517.116306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.116306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.769685 (E_RNA) where: Base-Base interactions energy: -378.915 where: short stacking energy: -142.815 Base-Backbone interact. energy: -0.086 local terms energy: -139.768293 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 1.653 (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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -491.871132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.871132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.772795 (E_RNA) where: Base-Base interactions energy: -364.033 where: short stacking energy: -134.597 Base-Backbone interact. energy: -0.618 local terms energy: -133.121795 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -473.998143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.998143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.629770 (E_RNA) where: Base-Base interactions energy: -348.327 where: short stacking energy: -131.973 Base-Backbone interact. energy: -1.373 local terms energy: -129.930040 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -34.537 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -463.334869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.334869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.225380 (E_RNA) where: Base-Base interactions energy: -340.316 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.635 local terms energy: -127.274700 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 4.891 (S_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: 23 Temperature: 1.300000 Total energy: -450.446205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.446205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.312105 (E_RNA) where: Base-Base interactions energy: -329.594 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.574 local terms energy: -128.144199 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. 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: -379.020075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.020075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.687573 (E_RNA) where: Base-Base interactions energy: -284.757 where: short stacking energy: -110.337 Base-Backbone interact. energy: 0.505 local terms energy: -110.435387 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 15.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -609.540493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.540493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.296046 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -176.530 Base-Backbone interact. energy: -0.017 local terms energy: -169.595078 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -575.148048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.148048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.382921 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.335 local terms energy: -149.663186 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -524.650191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.908383 (E_RNA) where: Base-Base interactions energy: -385.199 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.722 local terms energy: -139.987354 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -528.710048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.710048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.412233 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -147.643 Base-Backbone interact. energy: 2.738 local terms energy: -136.811380 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -41.740 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: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -513.969835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.969835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.269397 (E_RNA) where: Base-Base interactions energy: -390.626 where: short stacking energy: -144.088 Base-Backbone interact. energy: 2.615 local terms energy: -127.257649 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -38.001 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -494.366665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.366665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.442267 (E_RNA) where: Base-Base interactions energy: -364.215 where: short stacking energy: -134.141 Base-Backbone interact. energy: -0.157 local terms energy: -133.071031 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -36.936 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: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -465.885254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.885254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.914099 (E_RNA) where: Base-Base interactions energy: -346.472 where: short stacking energy: -120.992 Base-Backbone interact. energy: -1.313 local terms energy: -121.129239 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -36.163 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: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -477.656089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.656089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.360149 (E_RNA) where: Base-Base interactions energy: -352.292 where: short stacking energy: -136.824 Base-Backbone interact. energy: 3.081 local terms energy: -133.148824 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 4.704 (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: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -447.108504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.108504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.038063 (E_RNA) where: Base-Base interactions energy: -334.679 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.289 local terms energy: -118.070609 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -345.712029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.712029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.831158 (E_RNA) where: Base-Base interactions energy: -241.878 where: short stacking energy: -93.493 Base-Backbone interact. energy: -0.022 local terms energy: -121.931060 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 18.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -606.720215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.893776 (E_RNA) where: Base-Base interactions energy: -438.574 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.017 local terms energy: -168.302254 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -574.177385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.177385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.645864 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -155.318 Base-Backbone interact. energy: -1.776 local terms energy: -153.114722 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -527.692755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.414870 (E_RNA) where: Base-Base interactions energy: -387.889 where: short stacking energy: -142.965 Base-Backbone interact. energy: -0.519 local terms energy: -146.007167 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 6.722 (S_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: -523.544700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.544700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.258280 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -145.118 Base-Backbone interact. energy: -0.091 local terms energy: -125.340491 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -37.080 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -527.933919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.933919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.927063 (E_RNA) where: Base-Base interactions energy: -390.042 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.158 local terms energy: -138.727730 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -499.076338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.076338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.230307 (E_RNA) where: Base-Base interactions energy: -376.451 where: short stacking energy: -139.111 Base-Backbone interact. energy: -0.106 local terms energy: -125.672821 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -39.378 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -472.714392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.714392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.634078 (E_RNA) where: Base-Base interactions energy: -347.700 where: short stacking energy: -127.983 Base-Backbone interact. energy: -1.135 local terms energy: -129.798933 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -454.682100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.682100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.972744 (E_RNA) where: Base-Base interactions energy: -326.589 where: short stacking energy: -121.264 Base-Backbone interact. energy: -0.068 local terms energy: -133.315134 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -33.371 Dist. restrs. and SS energy: 5.291 (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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -462.094721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.094721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.578823 (E_RNA) where: Base-Base interactions energy: -351.634 where: short stacking energy: -126.070 Base-Backbone interact. energy: 6.402 local terms energy: -120.346709 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -368.997796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.997796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.110777 (E_RNA) where: Base-Base interactions energy: -278.440 where: short stacking energy: -102.731 Base-Backbone interact. energy: -0.130 local terms energy: -106.540949 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -24.915 Dist. restrs. and SS energy: 16.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -608.581186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953359 (E_RNA) where: Base-Base interactions energy: -449.962 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.004 local terms energy: -158.987409 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -583.466063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.466063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.536152 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -156.701 Base-Backbone interact. energy: -0.602 local terms energy: -152.370487 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -516.993491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.993491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.433523 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.121 local terms energy: -135.492603 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -510.269326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.269326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.162130 (E_RNA) where: Base-Base interactions energy: -382.692 where: short stacking energy: -140.894 Base-Backbone interact. energy: -0.478 local terms energy: -128.991689 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 1.893 (S_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: -520.478074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.478074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.668481 (E_RNA) where: Base-Base interactions energy: -376.420 where: short stacking energy: -139.868 Base-Backbone interact. energy: 1.480 local terms energy: -147.728454 where: bonds (distance) C4'-P energy: -31.922 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 2.190 (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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -503.872985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.872985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.825483 (E_RNA) where: Base-Base interactions energy: -381.437 where: short stacking energy: -142.293 Base-Backbone interact. energy: -1.181 local terms energy: -123.206999 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -469.537250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.537250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.417068 (E_RNA) where: Base-Base interactions energy: -343.412 where: short stacking energy: -126.843 Base-Backbone interact. energy: -1.694 local terms energy: -132.311232 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 7.880 (S_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: 26 Temperature: 1.250000 Total energy: -464.152554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.152554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.477589 (E_RNA) where: Base-Base interactions energy: -341.388 where: short stacking energy: -126.310 Base-Backbone interact. energy: 1.063 local terms energy: -127.152312 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -475.227370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.227370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.287162 (E_RNA) where: Base-Base interactions energy: -345.367 where: short stacking energy: -133.456 Base-Backbone interact. energy: 0.563 local terms energy: -133.483879 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -368.628251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.628251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.819999 (E_RNA) where: Base-Base interactions energy: -274.220 where: short stacking energy: -96.169 Base-Backbone interact. energy: -0.019 local terms energy: -109.580863 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 15.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -608.420228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.420228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627920 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.002 local terms energy: -164.020567 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -586.496947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.800402 (E_RNA) where: Base-Base interactions energy: -430.064 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.308 local terms energy: -156.427839 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -45.080 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: 27 Temperature: 1.000000 Total energy: -529.543014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.543014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.269300 (E_RNA) where: Base-Base interactions energy: -387.116 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.020 local terms energy: -145.133019 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -521.185868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.185868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.847363 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -149.189 Base-Backbone interact. energy: 2.095 local terms energy: -133.838930 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -509.468054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.468054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.260885 (E_RNA) where: Base-Base interactions energy: -373.292 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.435 local terms energy: -136.533349 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -491.217835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.217835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.065574 (E_RNA) where: Base-Base interactions energy: -364.487 where: short stacking energy: -138.275 Base-Backbone interact. energy: -0.813 local terms energy: -131.765721 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -472.707414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.707414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.351172 (E_RNA) where: Base-Base interactions energy: -360.112 where: short stacking energy: -133.549 Base-Backbone interact. energy: -1.309 local terms energy: -119.930314 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -479.926056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.926056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.782912 (E_RNA) where: Base-Base interactions energy: -362.623 where: short stacking energy: -130.766 Base-Backbone interact. energy: 0.071 local terms energy: -119.230910 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -457.961350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.961350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.672240 (E_RNA) where: Base-Base interactions energy: -334.402 where: short stacking energy: -127.067 Base-Backbone interact. energy: -0.535 local terms energy: -131.735559 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 8.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -358.038470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.038470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.493108 (E_RNA) where: Base-Base interactions energy: -273.869 where: short stacking energy: -119.294 Base-Backbone interact. energy: 3.171 local terms energy: -115.795151 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 28.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -588.787766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934195 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.286 local terms energy: -158.853571 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -47.129 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -610.293640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.293640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.568997 (E_RNA) where: Base-Base interactions energy: -437.956 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.014 local terms energy: -172.598496 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -50.895 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -532.710121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.710121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281104 (E_RNA) where: Base-Base interactions energy: -390.255 where: short stacking energy: -149.173 Base-Backbone interact. energy: 1.908 local terms energy: -145.934720 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 1.571 (S_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: 28 Temperature: 1.050000 Total energy: -533.860104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.860104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.027745 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.015 local terms energy: -141.914982 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -507.998054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.998054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.949000 (E_RNA) where: Base-Base interactions energy: -370.830 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.452 local terms energy: -141.666546 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -488.805384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.805384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.301007 (E_RNA) where: Base-Base interactions energy: -365.945 where: short stacking energy: -134.824 Base-Backbone interact. energy: -0.555 local terms energy: -123.800780 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 1.496 (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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -501.399162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.399162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.980753 (E_RNA) where: Base-Base interactions energy: -364.227 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.251 local terms energy: -139.502795 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -442.254664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.254664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.247871 (E_RNA) where: Base-Base interactions energy: -320.459 where: short stacking energy: -121.409 Base-Backbone interact. energy: -1.516 local terms energy: -126.272900 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -451.487283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.487283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.265297 (E_RNA) where: Base-Base interactions energy: -350.415 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.457 local terms energy: -113.393242 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 12.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -403.301274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.301274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.371329 (E_RNA) where: Base-Base interactions energy: -309.469 where: short stacking energy: -124.332 Base-Backbone interact. energy: 0.254 local terms energy: -113.944719 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 16.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -590.814459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.814459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234686 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.359 local terms energy: -160.857038 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -43.302 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: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -606.331059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.331059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.540494 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.006 local terms energy: -164.614162 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -52.513 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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -539.517956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.517956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.000614 (E_RNA) where: Base-Base interactions energy: -394.784 where: short stacking energy: -149.068 Base-Backbone interact. energy: 2.377 local terms energy: -148.593210 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -512.929234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.929234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.709916 (E_RNA) where: Base-Base interactions energy: -378.205 where: short stacking energy: -143.179 Base-Backbone interact. energy: -0.690 local terms energy: -135.815172 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -512.372394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.372394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.800908 (E_RNA) where: Base-Base interactions energy: -382.615 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.008 local terms energy: -131.177841 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -508.500790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.500790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.406755 (E_RNA) where: Base-Base interactions energy: -362.325 where: short stacking energy: -133.112 Base-Backbone interact. energy: -2.448 local terms energy: -145.633369 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -491.872585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.872585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.034426 (E_RNA) where: Base-Base interactions energy: -365.303 where: short stacking energy: -136.451 Base-Backbone interact. energy: 0.167 local terms energy: -127.898467 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -450.185669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.185669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.800706 (E_RNA) where: Base-Base interactions energy: -337.306 where: short stacking energy: -122.849 Base-Backbone interact. energy: -1.754 local terms energy: -115.740558 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -455.321980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.586766 (E_RNA) where: Base-Base interactions energy: -343.589 where: short stacking energy: -137.879 Base-Backbone interact. energy: 2.430 local terms energy: -124.428264 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 10.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -394.218654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.218654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.510550 (E_RNA) where: Base-Base interactions energy: -298.892 where: short stacking energy: -117.893 Base-Backbone interact. energy: -0.053 local terms energy: -109.565149 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -610.125525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.125525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.339416 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.005 local terms energy: -166.483977 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -49.867 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: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -584.136323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288515 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.532 local terms energy: -154.102534 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -519.721629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.721629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.726716 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.781 local terms energy: -145.637654 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -550.899596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.899596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.994893 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.564 local terms energy: -145.361655 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -39.895 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -515.818746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.818746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.814091 (E_RNA) where: Base-Base interactions energy: -392.588 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.084 local terms energy: -124.141720 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -524.012054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.012054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.009641 (E_RNA) where: Base-Base interactions energy: -378.308 where: short stacking energy: -143.906 Base-Backbone interact. energy: -1.529 local terms energy: -149.173488 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 4.998 (S_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: -461.015259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.015259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.320060 (E_RNA) where: Base-Base interactions energy: -342.239 where: short stacking energy: -130.809 Base-Backbone interact. energy: -2.966 local terms energy: -122.114876 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -482.570671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.570671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.193070 (E_RNA) where: Base-Base interactions energy: -353.082 where: short stacking energy: -123.127 Base-Backbone interact. energy: 0.464 local terms energy: -131.575539 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 1.622 (S_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: 30 Temperature: 1.300000 Total energy: -447.444497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.444497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.908671 (E_RNA) where: Base-Base interactions energy: -325.516 where: short stacking energy: -128.669 Base-Backbone interact. energy: 0.037 local terms energy: -126.429891 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 4.464 (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: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -383.455099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.455099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.838714 (E_RNA) where: Base-Base interactions energy: -288.340 where: short stacking energy: -108.635 Base-Backbone interact. energy: 0.190 local terms energy: -116.689272 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 21.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -614.283157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.283157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.515443 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.003 local terms energy: -168.272988 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -52.692 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -585.211762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.211762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.391005 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.619 local terms energy: -155.018192 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -48.458 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: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -527.799492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.799492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.741235 (E_RNA) where: Base-Base interactions energy: -389.165 where: short stacking energy: -148.686 Base-Backbone interact. energy: -1.218 local terms energy: -140.358649 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -518.232137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.909109 (E_RNA) where: Base-Base interactions energy: -379.924 where: short stacking energy: -146.056 Base-Backbone interact. energy: 1.332 local terms energy: -143.071973 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -535.267854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.267854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.506252 (E_RNA) where: Base-Base interactions energy: -395.769 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.455 local terms energy: -140.282688 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -501.661497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.661497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.745128 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.770 local terms energy: -123.883274 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 5.084 (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: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -455.964424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.964424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.672986 (E_RNA) where: Base-Base interactions energy: -328.665 where: short stacking energy: -119.747 Base-Backbone interact. energy: 3.641 local terms energy: -135.648227 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 4.709 (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: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -485.708665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.708665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.128487 (E_RNA) where: Base-Base interactions energy: -371.582 where: short stacking energy: -142.400 Base-Backbone interact. energy: 3.882 local terms energy: -123.429143 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -475.894622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.894622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.441641 (E_RNA) where: Base-Base interactions energy: -355.388 where: short stacking energy: -129.937 Base-Backbone interact. energy: 1.525 local terms energy: -124.578809 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 2.547 (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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -378.371609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.371609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.644098 (E_RNA) where: Base-Base interactions energy: -292.496 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.050 local terms energy: -101.098063 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 15.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -608.454887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.454887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970180 (E_RNA) where: Base-Base interactions energy: -447.296 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.000 local terms energy: -161.673942 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.975 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: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -585.697726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.878412 (E_RNA) where: Base-Base interactions energy: -433.510 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.128 local terms energy: -152.240514 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -526.468982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.468982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.693132 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.599 local terms energy: -144.618472 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -509.954275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.954275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.253165 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.301 local terms energy: -138.264273 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 1.299 (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: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -530.526259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.526259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.068439 (E_RNA) where: Base-Base interactions energy: -378.746 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.839 local terms energy: -151.483760 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -491.082019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.082019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.269919 (E_RNA) where: Base-Base interactions energy: -358.518 where: short stacking energy: -126.466 Base-Backbone interact. energy: -0.878 local terms energy: -133.874167 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.962 Dist. restrs. and SS energy: 2.188 (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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -497.001868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.001868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.407644 (E_RNA) where: Base-Base interactions energy: -368.350 where: short stacking energy: -144.240 Base-Backbone interact. energy: 0.093 local terms energy: -131.150587 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -453.299509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.299509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.169794 (E_RNA) where: Base-Base interactions energy: -337.807 where: short stacking energy: -124.067 Base-Backbone interact. energy: -2.819 local terms energy: -118.012628 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -464.847810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.847810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.653230 (E_RNA) where: Base-Base interactions energy: -347.268 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.422 local terms energy: -118.963141 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -392.061341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.061341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.192205 (E_RNA) where: Base-Base interactions energy: -281.388 where: short stacking energy: -109.412 Base-Backbone interact. energy: 0.093 local terms energy: -126.149334 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 15.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -609.910606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.044213 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.239 local terms energy: -167.732309 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -533.748435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.748435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.938227 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.049 local terms energy: -142.319092 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 2.190 (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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -578.955140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.377461 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.037 local terms energy: -154.360262 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -525.662497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.662497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880094 (E_RNA) where: Base-Base interactions energy: -388.023 where: short stacking energy: -146.118 Base-Backbone interact. energy: -0.525 local terms energy: -139.331817 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 2.218 (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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -519.075742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.075742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.545650 (E_RNA) where: Base-Base interactions energy: -385.151 where: short stacking energy: -148.136 Base-Backbone interact. energy: -0.306 local terms energy: -140.089204 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -508.969149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.969149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.379195 (E_RNA) where: Base-Base interactions energy: -369.309 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.052 local terms energy: -145.018411 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 5.410 (S_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: -496.275545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.275545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.142612 (E_RNA) where: Base-Base interactions energy: -370.361 where: short stacking energy: -137.602 Base-Backbone interact. energy: -1.090 local terms energy: -128.691565 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -473.448008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.448008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.404930 (E_RNA) where: Base-Base interactions energy: -345.004 where: short stacking energy: -125.420 Base-Backbone interact. energy: 0.460 local terms energy: -135.860848 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -446.892589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.892589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.788652 (E_RNA) where: Base-Base interactions energy: -336.042 where: short stacking energy: -112.522 Base-Backbone interact. energy: -1.147 local terms energy: -111.599714 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -379.648689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.648689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.316597 (E_RNA) where: Base-Base interactions energy: -285.734 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.308 local terms energy: -105.274376 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 11.668 (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: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -623.089459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.089459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.163817 (E_RNA) where: Base-Base interactions energy: -454.279 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.001 local terms energy: -168.884314 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -52.695 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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -535.342201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.342201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.575114 (E_RNA) where: Base-Base interactions energy: -399.340 where: short stacking energy: -150.006 Base-Backbone interact. energy: -0.019 local terms energy: -138.216482 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -583.683761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.683761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774751 (E_RNA) where: Base-Base interactions energy: -422.389 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.167 local terms energy: -161.218987 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -536.218341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.218341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.479280 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.094 local terms energy: -141.894091 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -526.286935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.286935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.446987 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -143.998 Base-Backbone interact. energy: -1.770 local terms energy: -138.578957 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 5.160 (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: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -521.936750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.936750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447445 (E_RNA) where: Base-Base interactions energy: -378.439 where: short stacking energy: -142.250 Base-Backbone interact. energy: 0.033 local terms energy: -145.042194 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -494.325235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.325235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330473 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.015 local terms energy: -129.949380 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -474.270712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.270712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.459369 (E_RNA) where: Base-Base interactions energy: -342.502 where: short stacking energy: -132.642 Base-Backbone interact. energy: 0.958 local terms energy: -136.915250 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -400.211159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.211159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.347721 (E_RNA) where: Base-Base interactions energy: -305.267 where: short stacking energy: -115.770 Base-Backbone interact. energy: 1.466 local terms energy: -119.546596 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 23.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -414.773967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.773967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.277736 (E_RNA) where: Base-Base interactions energy: -305.730 where: short stacking energy: -112.767 Base-Backbone interact. energy: -1.270 local terms energy: -115.277797 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -611.641156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.641156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.913435 (E_RNA) where: Base-Base interactions energy: -448.507 where: short stacking energy: -175.504 Base-Backbone interact. energy: -0.001 local terms energy: -163.958468 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -577.428745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.697903 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.205 local terms energy: -146.353993 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -47.206 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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -522.836529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.836529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.034977 (E_RNA) where: Base-Base interactions energy: -388.136 where: short stacking energy: -151.398 Base-Backbone interact. energy: 0.488 local terms energy: -136.386815 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -527.405220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.405220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.765369 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.377 local terms energy: -144.007614 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 7.360 (S_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: -539.991538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.991538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.393953 (E_RNA) where: Base-Base interactions energy: -399.260 where: short stacking energy: -149.498 Base-Backbone interact. energy: -0.345 local terms energy: -140.788972 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -511.565362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.565362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.806849 (E_RNA) where: Base-Base interactions energy: -377.818 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.904 local terms energy: -135.085298 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -480.892665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.892665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.644951 (E_RNA) where: Base-Base interactions energy: -363.836 where: short stacking energy: -135.483 Base-Backbone interact. energy: -0.532 local terms energy: -119.277106 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -485.764729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.764729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.256517 (E_RNA) where: Base-Base interactions energy: -355.700 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.175 local terms energy: -132.382163 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -387.852504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.852504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.558508 (E_RNA) where: Base-Base interactions energy: -288.521 where: short stacking energy: -114.854 Base-Backbone interact. energy: 1.422 local terms energy: -118.459303 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 17.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -424.909116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.909116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.699430 (E_RNA) where: Base-Base interactions energy: -323.914 where: short stacking energy: -120.806 Base-Backbone interact. energy: -0.927 local terms energy: -104.858413 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -3.769 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 4.790 (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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -612.986545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.986545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.157419 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -173.689 Base-Backbone interact. energy: -0.001 local terms energy: -173.036871 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -579.876055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.876055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.015986 (E_RNA) where: Base-Base interactions energy: -426.180 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.770 local terms energy: -153.065764 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -46.561 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -517.697940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.697940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739218 (E_RNA) where: Base-Base interactions energy: -384.257 where: short stacking energy: -144.491 Base-Backbone interact. energy: 0.028 local terms energy: -135.510772 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -36.009 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -532.110504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.110504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.479641 (E_RNA) where: Base-Base interactions energy: -396.267 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.184 local terms energy: -139.028742 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 3.369 (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: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -515.948396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.948396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.790293 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -134.806 Base-Backbone interact. energy: -0.348 local terms energy: -137.113380 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -524.667248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.667248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.922155 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -144.563 Base-Backbone interact. energy: 0.092 local terms energy: -143.058715 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -492.307470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.307470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.706190 (E_RNA) where: Base-Base interactions energy: -367.311 where: short stacking energy: -135.033 Base-Backbone interact. energy: 1.128 local terms energy: -126.522901 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -497.702957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.702957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.890444 (E_RNA) where: Base-Base interactions energy: -378.017 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.306 local terms energy: -125.229613 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -438.258273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.258273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.327303 (E_RNA) where: Base-Base interactions energy: -319.698 where: short stacking energy: -118.006 Base-Backbone interact. energy: -1.185 local terms energy: -128.808692 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -387.602518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.602518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.336968 (E_RNA) where: Base-Base interactions energy: -300.224 where: short stacking energy: -117.656 Base-Backbone interact. energy: 10.128 local terms energy: -111.681358 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 13.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -616.261576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.261576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.516283 (E_RNA) where: Base-Base interactions energy: -449.967 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.000 local terms energy: -166.549213 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -583.653776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.945202 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.007 local terms energy: -156.108042 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -520.347305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.347305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.603766 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -152.124 Base-Backbone interact. energy: 0.432 local terms energy: -125.342056 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -536.947287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.605092 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.492 local terms energy: -142.627942 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -528.846638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.846638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.575471 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.239 local terms energy: -133.241516 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 2.729 (S_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: 37 Temperature: 1.150000 Total energy: -502.828581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.828581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.028504 (E_RNA) where: Base-Base interactions energy: -381.318 where: short stacking energy: -138.052 Base-Backbone interact. energy: 1.163 local terms energy: -123.873190 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -527.268553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.268553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.452588 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -140.375 Base-Backbone interact. energy: 0.383 local terms energy: -141.549356 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 1.184 (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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -479.529563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.529563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.026399 (E_RNA) where: Base-Base interactions energy: -357.252 where: short stacking energy: -129.130 Base-Backbone interact. energy: 1.240 local terms energy: -126.014188 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -435.161177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.161177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.728429 (E_RNA) where: Base-Base interactions energy: -333.226 where: short stacking energy: -123.551 Base-Backbone interact. energy: 0.611 local terms energy: -112.806922 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 9.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -372.180512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.180512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.325711 (E_RNA) where: Base-Base interactions energy: -282.961 where: short stacking energy: -95.472 Base-Backbone interact. energy: -0.824 local terms energy: -103.540472 where: bonds (distance) C4'-P energy: -10.241 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -615.064493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.064493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.128321 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.002 local terms energy: -172.243389 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -585.988560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311788 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.017 local terms energy: -161.136100 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -547.908039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.908039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196041 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -158.732 Base-Backbone interact. energy: -0.355 local terms energy: -140.258286 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -38.237 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -520.090759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.090759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.157404 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.276 local terms energy: -135.672565 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 3.067 (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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -537.114498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.114498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797152 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -151.291 Base-Backbone interact. energy: 0.245 local terms energy: -135.580742 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 2.683 (S_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: 38 Temperature: 1.150000 Total energy: -512.977723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.977723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.425346 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -140.804 Base-Backbone interact. energy: 0.199 local terms energy: -131.634685 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -35.705 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -529.654670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.654670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.058944 (E_RNA) where: Base-Base interactions energy: -391.295 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.507 local terms energy: -138.256786 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -42.250 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: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -482.748536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.748536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.486466 (E_RNA) where: Base-Base interactions energy: -364.550 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.681 local terms energy: -123.254931 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 5.738 (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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -421.720066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.720066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.699793 (E_RNA) where: Base-Base interactions energy: -313.391 where: short stacking energy: -119.725 Base-Backbone interact. energy: -0.781 local terms energy: -118.150968 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 9.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -385.278589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.278589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.827307 (E_RNA) where: Base-Base interactions energy: -287.960 where: short stacking energy: -105.443 Base-Backbone interact. energy: 2.466 local terms energy: -105.195257 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -609.306468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.306468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.567936 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.001 local terms energy: -167.001044 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -51.126 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -604.479265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.479265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800513 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.003 local terms energy: -170.644043 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -51.610 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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -530.415133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.415133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.468171 (E_RNA) where: Base-Base interactions energy: -384.606 where: short stacking energy: -145.167 Base-Backbone interact. energy: 0.060 local terms energy: -146.922246 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -40.848 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -546.816674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.816674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444687 (E_RNA) where: Base-Base interactions energy: -408.787 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.481 local terms energy: -140.176793 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 2.628 (S_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: 39 Temperature: 1.100000 Total energy: -503.533496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.533496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.147757 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -145.170 Base-Backbone interact. energy: 1.294 local terms energy: -127.863025 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -517.300252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.300252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.633322 (E_RNA) where: Base-Base interactions energy: -387.121 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.344 local terms energy: -130.169153 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -513.760388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.760388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.942733 (E_RNA) where: Base-Base interactions energy: -382.491 where: short stacking energy: -134.632 Base-Backbone interact. energy: -0.465 local terms energy: -130.986101 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -491.798741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.798741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.744003 (E_RNA) where: Base-Base interactions energy: -370.211 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.746 local terms energy: -126.313299 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -38.916 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -419.351176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.351176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.441624 (E_RNA) where: Base-Base interactions energy: -311.981 where: short stacking energy: -118.013 Base-Backbone interact. energy: -1.155 local terms energy: -122.305882 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 16.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -378.065758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.065758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.762526 (E_RNA) where: Base-Base interactions energy: -284.949 where: short stacking energy: -105.665 Base-Backbone interact. energy: 1.420 local terms energy: -100.233844 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -602.088941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.088941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.510421 (E_RNA) where: Base-Base interactions energy: -437.135 where: short stacking energy: -175.454 Base-Backbone interact. energy: -0.003 local terms energy: -165.372642 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -604.932300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.932300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.186837 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.011 local terms energy: -163.383232 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -553.853053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.853053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.191485 (E_RNA) where: Base-Base interactions energy: -424.774 where: short stacking energy: -160.794 Base-Backbone interact. energy: -0.322 local terms energy: -129.095171 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -43.366 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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -539.223815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.223815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.464014 (E_RNA) where: Base-Base interactions energy: -393.925 where: short stacking energy: -148.960 Base-Backbone interact. energy: -1.074 local terms energy: -145.464334 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -37.199 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: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -532.453488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.453488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.118938 (E_RNA) where: Base-Base interactions energy: -388.506 where: short stacking energy: -143.481 Base-Backbone interact. energy: 2.282 local terms energy: -146.894485 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -495.335824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.335824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.324214 (E_RNA) where: Base-Base interactions energy: -379.795 where: short stacking energy: -143.122 Base-Backbone interact. energy: -0.410 local terms energy: -119.118913 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -517.117935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.117935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.634106 (E_RNA) where: Base-Base interactions energy: -378.438 where: short stacking energy: -147.733 Base-Backbone interact. energy: -1.702 local terms energy: -141.493768 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -501.319261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.319261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.252066 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.102 local terms energy: -138.739626 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -383.269244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.269244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512070 (E_RNA) where: Base-Base interactions energy: -278.943 where: short stacking energy: -108.204 Base-Backbone interact. energy: 1.750 local terms energy: -114.643332 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -410.387210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.387210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.355299 (E_RNA) where: Base-Base interactions energy: -301.531 where: short stacking energy: -122.148 Base-Backbone interact. energy: -0.814 local terms energy: -116.009660 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 7.968 (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: 41 Temperature: 0.900000 Total energy: -607.644220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.644220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.948266 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.632 local terms energy: -167.396244 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -603.916098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335094 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -171.084 Base-Backbone interact. energy: -0.008 local terms energy: -163.271376 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -550.712750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545455 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -154.372 Base-Backbone interact. energy: 0.105 local terms energy: -141.781704 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -44.655 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -550.017946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.017946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520119 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -155.860 Base-Backbone interact. energy: 0.458 local terms energy: -146.244305 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -41.587 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -525.560904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.560904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.303596 (E_RNA) where: Base-Base interactions energy: -394.299 where: short stacking energy: -145.736 Base-Backbone interact. energy: 0.664 local terms energy: -132.668813 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -502.733211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.733211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.279413 (E_RNA) where: Base-Base interactions energy: -364.344 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.721 local terms energy: -143.214239 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -513.619947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.619947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.788652 (E_RNA) where: Base-Base interactions energy: -384.786 where: short stacking energy: -141.026 Base-Backbone interact. energy: -0.015 local terms energy: -130.339624 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 1.169 (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: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -487.630559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.630559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.750131 (E_RNA) where: Base-Base interactions energy: -344.918 where: short stacking energy: -135.630 Base-Backbone interact. energy: -0.763 local terms energy: -148.069447 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 6.120 (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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -370.842544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.842544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.177188 (E_RNA) where: Base-Base interactions energy: -262.876 where: short stacking energy: -104.558 Base-Backbone interact. energy: -1.182 local terms energy: -117.118666 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -406.967462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.967462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.405489 (E_RNA) where: Base-Base interactions energy: -303.829 where: short stacking energy: -115.342 Base-Backbone interact. energy: 2.314 local terms energy: -117.891057 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -608.157571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.157571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219303 (E_RNA) where: Base-Base interactions energy: -439.022 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.001 local terms energy: -169.196279 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -597.952066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.952066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.191385 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.002 local terms energy: -163.631758 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -554.485411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.485411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.997624 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.542 local terms energy: -143.280874 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -45.465 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: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -537.911145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.911145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.202280 (E_RNA) where: Base-Base interactions energy: -402.346 where: short stacking energy: -145.613 Base-Backbone interact. energy: 0.846 local terms energy: -136.701848 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -42.678 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -527.996882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.996882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.074650 (E_RNA) where: Base-Base interactions energy: -391.795 where: short stacking energy: -144.510 Base-Backbone interact. energy: 1.880 local terms energy: -139.160155 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -512.913563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.913563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.185093 (E_RNA) where: Base-Base interactions energy: -391.618 where: short stacking energy: -141.060 Base-Backbone interact. energy: 1.523 local terms energy: -123.090445 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -491.267722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.267722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.185954 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.755 local terms energy: -116.682659 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -489.264991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.264991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.761813 (E_RNA) where: Base-Base interactions energy: -354.564 where: short stacking energy: -129.243 Base-Backbone interact. energy: -0.563 local terms energy: -137.934138 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -414.311398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.311398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.141378 (E_RNA) where: Base-Base interactions energy: -306.355 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.566 local terms energy: -118.220475 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -344.085683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.085683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.577056 (E_RNA) where: Base-Base interactions energy: -241.218 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.172 local terms energy: -109.780588 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -607.789572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.789572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951707 (E_RNA) where: Base-Base interactions energy: -444.091 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.001 local terms energy: -163.859991 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.871 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: 43 Temperature: 0.950000 Total energy: -603.832089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.832089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.870598 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -168.857 Base-Backbone interact. energy: -0.041 local terms energy: -167.157971 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.346 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -554.727716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.727716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.211339 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.415 local terms energy: -147.733593 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -543.239369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.239369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.791842 (E_RNA) where: Base-Base interactions energy: -400.702 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.789 local terms energy: -142.300923 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -549.550370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.550370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.690967 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -143.967 Base-Backbone interact. energy: 1.391 local terms energy: -151.896654 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -527.981910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.981910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.727058 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -141.891 Base-Backbone interact. energy: 5.409 local terms energy: -145.304123 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -495.720579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.720579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.973871 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.321 local terms energy: -120.623754 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -479.612021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.612021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.803915 (E_RNA) where: Base-Base interactions energy: -354.800 where: short stacking energy: -140.709 Base-Backbone interact. energy: 0.230 local terms energy: -131.483859 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 6.192 (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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -430.177902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.177902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.040038 (E_RNA) where: Base-Base interactions energy: -319.899 where: short stacking energy: -114.439 Base-Backbone interact. energy: -0.942 local terms energy: -116.646413 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -347.985672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.985672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.412891 (E_RNA) where: Base-Base interactions energy: -248.291 where: short stacking energy: -79.035 Base-Backbone interact. energy: 0.334 local terms energy: -110.033059 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -608.823512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.823512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.229209 (E_RNA) where: Base-Base interactions energy: -444.676 where: short stacking energy: -174.348 Base-Backbone interact. energy: -0.000 local terms energy: -164.553085 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -599.728218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.728218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.955952 (E_RNA) where: Base-Base interactions energy: -444.384 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.004 local terms energy: -155.567736 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -554.025859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.025859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.279579 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.966 local terms energy: -138.040442 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -38.087 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -545.145391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.145391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.218496 (E_RNA) where: Base-Base interactions energy: -395.587 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.149 local terms energy: -150.482252 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -541.678406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.678406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.411561 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -149.107 Base-Backbone interact. energy: 3.422 local terms energy: -145.856754 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -41.268 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: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -517.215072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.215072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.058653 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -141.133 Base-Backbone interact. energy: -0.040 local terms energy: -142.219962 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -40.307 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: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -500.834143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.834143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839380 (E_RNA) where: Base-Base interactions energy: -378.705 where: short stacking energy: -137.532 Base-Backbone interact. energy: 0.093 local terms energy: -127.226769 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -491.654831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.654831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695180 (E_RNA) where: Base-Base interactions energy: -370.356 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.140 local terms energy: -125.198541 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -424.643652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.643652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.956570 (E_RNA) where: Base-Base interactions energy: -319.798 where: short stacking energy: -119.351 Base-Backbone interact. energy: 1.552 local terms energy: -116.710913 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 10.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -353.544260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.544260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.525718 (E_RNA) where: Base-Base interactions energy: -253.838 where: short stacking energy: -99.902 Base-Backbone interact. energy: -2.493 local terms energy: -108.114389 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -602.470927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.736138 (E_RNA) where: Base-Base interactions energy: -442.661 where: short stacking energy: -169.857 Base-Backbone interact. energy: -0.025 local terms energy: -160.049889 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.275 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: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -600.937764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.937764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.213436 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.282 local terms energy: -163.288641 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -545.977407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.977407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.532832 (E_RNA) where: Base-Base interactions energy: -401.332 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.596 local terms energy: -144.605000 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -549.364934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.364934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.786963 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.685 local terms energy: -143.944707 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -41.645 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -559.071922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.071922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.179115 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.643 local terms energy: -147.977324 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -531.383659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.704586 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.424 local terms energy: -143.722900 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -42.250 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -522.427776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.427776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046932 (E_RNA) where: Base-Base interactions energy: -395.624 where: short stacking energy: -145.671 Base-Backbone interact. energy: 0.394 local terms energy: -133.816798 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 6.619 (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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -409.258733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.258733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.518987 (E_RNA) where: Base-Base interactions energy: -298.716 where: short stacking energy: -121.730 Base-Backbone interact. energy: -3.210 local terms energy: -121.592414 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 14.260 (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: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -475.107626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.107626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.814150 (E_RNA) where: Base-Base interactions energy: -355.272 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.033 local terms energy: -124.508991 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -341.234887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.234887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.343238 (E_RNA) where: Base-Base interactions energy: -245.444 where: short stacking energy: -92.251 Base-Backbone interact. energy: 1.096 local terms energy: -114.319664 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 15.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -609.748306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.748306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.239824 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.001 local terms energy: -166.500686 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -50.957 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -604.484035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.484035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.870498 (E_RNA) where: Base-Base interactions energy: -447.373 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.001 local terms energy: -157.496326 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -555.825730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.825730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.113301 (E_RNA) where: Base-Base interactions energy: -413.139 where: short stacking energy: -150.217 Base-Backbone interact. energy: 2.387 local terms energy: -145.361378 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -43.501 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -540.911142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.911142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196328 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.293 local terms energy: -144.065744 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -532.484598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.484598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.882618 (E_RNA) where: Base-Base interactions energy: -396.295 where: short stacking energy: -147.696 Base-Backbone interact. energy: 0.167 local terms energy: -136.754663 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -40.450 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -557.518470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.518470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.760288 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.033 local terms energy: -142.180705 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -528.393605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.393605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.765964 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.533 local terms energy: -136.967973 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -43.793 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: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -433.529740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.529740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.535264 (E_RNA) where: Base-Base interactions energy: -327.813 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.247 local terms energy: -109.118725 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -480.031202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.031202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.215490 (E_RNA) where: Base-Base interactions energy: -350.901 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.109 local terms energy: -137.205492 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -356.194833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.194833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.735720 (E_RNA) where: Base-Base interactions energy: -252.262 where: short stacking energy: -93.287 Base-Backbone interact. energy: -1.068 local terms energy: -118.322932 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 12.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.918 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -608.483345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.483345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.785909 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -171.549 Base-Backbone interact. energy: -0.156 local terms energy: -170.554302 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -52.786 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -568.402615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.402615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.617101 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -156.725 Base-Backbone interact. energy: 2.075 local terms energy: -153.078896 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -596.382616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.382616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661091 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.002 local terms energy: -154.755952 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -50.155 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: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -540.732335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.922283 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.108 local terms energy: -126.902750 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -538.016805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.016805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.601965 (E_RNA) where: Base-Base interactions energy: -391.728 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.904 local terms energy: -145.969294 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -38.642 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: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -525.509014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.509014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.270582 (E_RNA) where: Base-Base interactions energy: -388.574 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.482 local terms energy: -138.505238 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -529.142250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.142250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.499354 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.609 local terms energy: -144.668270 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -477.363107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.363107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.507574 (E_RNA) where: Base-Base interactions energy: -347.936 where: short stacking energy: -134.361 Base-Backbone interact. energy: -0.877 local terms energy: -132.864709 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -435.789583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.789583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.494018 (E_RNA) where: Base-Base interactions energy: -317.853 where: short stacking energy: -116.067 Base-Backbone interact. energy: -0.062 local terms energy: -122.650081 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -361.179354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.179354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.449167 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -78.464 Base-Backbone interact. energy: -0.470 local terms energy: -117.035494 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 8.270 (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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -613.359086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.359086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.790513 (E_RNA) where: Base-Base interactions energy: -444.145 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.289 local terms energy: -169.356547 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -571.562812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766415 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -158.453 Base-Backbone interact. energy: 2.521 local terms energy: -156.340637 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -39.844 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: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -600.282819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.282819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.618193 (E_RNA) where: Base-Base interactions energy: -435.879 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.001 local terms energy: -164.738652 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.301 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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -556.427133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.427133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.761686 (E_RNA) where: Base-Base interactions energy: -409.546 where: short stacking energy: -156.312 Base-Backbone interact. energy: 3.737 local terms energy: -150.952990 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -38.942 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: 48 Temperature: 1.100000 Total energy: -561.435769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.435769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.619719 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -154.602 Base-Backbone interact. energy: -1.262 local terms energy: -147.088084 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -45.569 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: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -536.276934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.276934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.618501 (E_RNA) where: Base-Base interactions energy: -390.760 where: short stacking energy: -141.572 Base-Backbone interact. energy: 0.170 local terms energy: -150.028532 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -498.996497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.996497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.464505 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -138.399 Base-Backbone interact. energy: -0.040 local terms energy: -132.684585 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -525.895328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.895328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.516274 (E_RNA) where: Base-Base interactions energy: -389.297 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.687 local terms energy: -136.532643 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -470.277335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.277335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.074408 (E_RNA) where: Base-Base interactions energy: -346.450 where: short stacking energy: -138.482 Base-Backbone interact. energy: -0.689 local terms energy: -128.935712 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -352.241944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.241944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.316013 (E_RNA) where: Base-Base interactions energy: -251.072 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.719 local terms energy: -105.524846 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -21.705 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -611.146919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.146919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.441459 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.294 local terms energy: -168.334513 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -601.309689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.309689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.595967 (E_RNA) where: Base-Base interactions energy: -447.727 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.003 local terms energy: -153.865835 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -51.772 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -559.923976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.923976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.991188 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -146.686 Base-Backbone interact. energy: 1.067 local terms energy: -151.021460 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -558.050280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229059 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -154.811 Base-Backbone interact. energy: -0.495 local terms energy: -144.589317 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -547.483660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.483660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.743105 (E_RNA) where: Base-Base interactions energy: -417.275 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.587 local terms energy: -129.881578 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -518.562993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.562993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.356630 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -150.746 Base-Backbone interact. energy: 0.292 local terms energy: -139.344067 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -502.578482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.578482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.204412 (E_RNA) where: Base-Base interactions energy: -366.811 where: short stacking energy: -136.998 Base-Backbone interact. energy: 0.396 local terms energy: -138.135761 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -529.547537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.547537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.007465 (E_RNA) where: Base-Base interactions energy: -388.875 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.041 local terms energy: -141.142958 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -513.082968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.082968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.232526 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.107 local terms energy: -135.917600 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -340.658601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.658601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.601206 (E_RNA) where: Base-Base interactions energy: -233.177 where: short stacking energy: -84.068 Base-Backbone interact. energy: 0.300 local terms energy: -114.402810 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -610.390766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.390766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.525479 (E_RNA) where: Base-Base interactions energy: -450.972 where: short stacking energy: -175.010 Base-Backbone interact. energy: -0.000 local terms energy: -159.553163 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -51.781 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: 50 Temperature: 0.950000 Total energy: -605.260226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.260226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.275056 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -170.820 Base-Backbone interact. energy: 0.415 local terms energy: -162.022371 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -51.045 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -560.765468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.765468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.786275 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -153.981 Base-Backbone interact. energy: 3.484 local terms energy: -149.437914 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -43.466 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -567.396804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.396804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572151 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.347 local terms energy: -148.532534 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -544.571623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.571623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.893843 (E_RNA) where: Base-Base interactions energy: -389.950 where: short stacking energy: -146.596 Base-Backbone interact. energy: -1.023 local terms energy: -153.920531 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -521.853955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.853955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.989033 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -142.494 Base-Backbone interact. energy: -1.242 local terms energy: -136.862685 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -505.732697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.732697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.679827 (E_RNA) where: Base-Base interactions energy: -364.601 where: short stacking energy: -130.335 Base-Backbone interact. energy: -0.175 local terms energy: -143.791439 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -522.091353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.091353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754438 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.207 local terms energy: -131.419963 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -545.065111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.293557 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -159.596 Base-Backbone interact. energy: 1.680 local terms energy: -143.624312 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -45.481 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: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -328.646398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.646398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.268128 (E_RNA) where: Base-Base interactions energy: -232.826 where: short stacking energy: -81.116 Base-Backbone interact. energy: -0.562 local terms energy: -103.880556 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -620.379700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.379700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.659184 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.000 local terms energy: -178.554411 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -604.489418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.489418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747036 (E_RNA) where: Base-Base interactions energy: -441.280 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.007 local terms energy: -163.460554 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -52.986 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -560.168964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.168964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680440 (E_RNA) where: Base-Base interactions energy: -409.213 where: short stacking energy: -151.115 Base-Backbone interact. energy: 1.546 local terms energy: -153.014212 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -42.180 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -553.356313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.356313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.136692 (E_RNA) where: Base-Base interactions energy: -405.668 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.234 local terms energy: -148.234682 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -564.013329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.013329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.626205 (E_RNA) where: Base-Base interactions energy: -418.793 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.362 local terms energy: -146.781817 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -44.254 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -522.761172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.761172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.406618 (E_RNA) where: Base-Base interactions energy: -389.067 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.227 local terms energy: -134.112708 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -38.474 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -507.812733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.812733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.982127 (E_RNA) where: Base-Base interactions energy: -372.061 where: short stacking energy: -147.383 Base-Backbone interact. energy: -0.530 local terms energy: -141.308219 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -545.842344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.842344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.294145 (E_RNA) where: Base-Base interactions energy: -404.492 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.043 local terms energy: -142.093726 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -507.973744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.973744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.799420 (E_RNA) where: Base-Base interactions energy: -389.245 where: short stacking energy: -138.546 Base-Backbone interact. energy: -0.302 local terms energy: -119.796917 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -365.209000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.209000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.804908 (E_RNA) where: Base-Base interactions energy: -270.000 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.477 local terms energy: -101.328137 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 6.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -605.989777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.989777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.194459 (E_RNA) where: Base-Base interactions energy: -439.741 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.000 local terms energy: -166.453085 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -613.878371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.878371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.130216 (E_RNA) where: Base-Base interactions energy: -444.911 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.001 local terms energy: -169.218826 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -53.358 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: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -553.554250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.554250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084023 (E_RNA) where: Base-Base interactions energy: -405.848 where: short stacking energy: -156.583 Base-Backbone interact. energy: 0.254 local terms energy: -148.490041 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -541.392952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.392952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489603 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -151.459 Base-Backbone interact. energy: 0.398 local terms energy: -136.124671 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -36.716 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -555.349892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.760269 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -151.290 Base-Backbone interact. energy: -0.658 local terms energy: -146.175808 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -527.476560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.476560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.678583 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -149.585 Base-Backbone interact. energy: 2.089 local terms energy: -139.069004 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -551.479967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.479967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.654377 (E_RNA) where: Base-Base interactions energy: -408.891 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.209 local terms energy: -142.887762 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -514.207099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.207099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.944164 (E_RNA) where: Base-Base interactions energy: -379.590 where: short stacking energy: -143.973 Base-Backbone interact. energy: 0.661 local terms energy: -137.677623 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -522.534448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.534448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.112224 (E_RNA) where: Base-Base interactions energy: -390.473 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.032 local terms energy: -133.305084 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -357.475107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.475107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.322783 (E_RNA) where: Base-Base interactions energy: -276.102 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.325 local terms energy: -93.895219 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 12.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -620.237561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.237561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.532807 (E_RNA) where: Base-Base interactions energy: -448.455 where: short stacking energy: -180.354 Base-Backbone interact. energy: -0.283 local terms energy: -171.794318 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -600.044456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.044456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.191634 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.001 local terms energy: -157.526372 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -566.062976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.062976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.481459 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -164.684 Base-Backbone interact. energy: 1.781 local terms energy: -147.930509 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -41.704 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -562.072617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.072617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.611967 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -151.133 Base-Backbone interact. energy: -0.530 local terms energy: -152.982508 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -46.351 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: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -536.624119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.624119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.496536 (E_RNA) where: Base-Base interactions energy: -399.472 where: short stacking energy: -148.358 Base-Backbone interact. energy: 0.953 local terms energy: -138.977442 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -554.502077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.502077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954392 (E_RNA) where: Base-Base interactions energy: -418.889 where: short stacking energy: -160.266 Base-Backbone interact. energy: -0.003 local terms energy: -136.840480 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -528.088543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.088543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.452309 (E_RNA) where: Base-Base interactions energy: -393.839 where: short stacking energy: -146.431 Base-Backbone interact. energy: 0.497 local terms energy: -135.110146 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -532.001837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.001837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.084227 (E_RNA) where: Base-Base interactions energy: -405.462 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.035 local terms energy: -127.587102 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -504.163624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.163624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.770704 (E_RNA) where: Base-Base interactions energy: -384.647 where: short stacking energy: -140.552 Base-Backbone interact. energy: 0.380 local terms energy: -125.672664 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -351.857094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.857094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.711727 (E_RNA) where: Base-Base interactions energy: -258.406 where: short stacking energy: -91.499 Base-Backbone interact. energy: -1.330 local terms energy: -102.975320 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 10.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -612.312055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.312055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.647336 (E_RNA) where: Base-Base interactions energy: -447.142 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.000 local terms energy: -165.505216 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -605.427089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.729530 (E_RNA) where: Base-Base interactions energy: -438.176 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.001 local terms energy: -167.552783 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -51.155 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: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -566.686100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.686100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021474 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.517 local terms energy: -142.675295 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -539.922329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.922329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.705243 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -148.039 Base-Backbone interact. energy: 3.832 local terms energy: -146.183360 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -570.166537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.166537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.526286 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.004 local terms energy: -149.231857 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -527.610075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.610075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.680893 (E_RNA) where: Base-Base interactions energy: -389.446 where: short stacking energy: -143.246 Base-Backbone interact. energy: 2.127 local terms energy: -141.361660 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -559.128241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.128241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.562129 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.005 local terms energy: -132.274928 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -45.396 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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -513.400224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.400224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.106984 (E_RNA) where: Base-Base interactions energy: -377.629 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.955 local terms energy: -135.522452 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -502.031621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.031621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.334434 (E_RNA) where: Base-Base interactions energy: -373.221 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.281 local terms energy: -130.857580 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -342.719960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.719960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.979254 (E_RNA) where: Base-Base interactions energy: -269.619 where: short stacking energy: -101.942 Base-Backbone interact. energy: -0.274 local terms energy: -86.086031 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 13.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -608.360503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.360503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.485112 (E_RNA) where: Base-Base interactions energy: -442.555 where: short stacking energy: -171.166 Base-Backbone interact. energy: -0.008 local terms energy: -165.922181 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -601.240882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475470 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.002 local terms energy: -158.059654 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -574.475244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.475244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.635208 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -163.634 Base-Backbone interact. energy: 1.030 local terms energy: -149.968721 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -573.286667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.286667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673709 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -162.018 Base-Backbone interact. energy: -0.005 local terms energy: -151.085058 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -551.903445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.131513 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.239 local terms energy: -133.680905 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -40.541 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: 55 Temperature: 1.150000 Total energy: -568.422066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.422066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.766204 (E_RNA) where: Base-Base interactions energy: -414.821 where: short stacking energy: -157.176 Base-Backbone interact. energy: -0.017 local terms energy: -153.928413 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -517.657165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.657165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.644560 (E_RNA) where: Base-Base interactions energy: -389.981 where: short stacking energy: -145.043 Base-Backbone interact. energy: 3.080 local terms energy: -131.743383 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -504.455424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.455424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.872360 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -139.145 Base-Backbone interact. energy: 1.172 local terms energy: -133.114466 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -498.566541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.566541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.070021 (E_RNA) where: Base-Base interactions energy: -367.649 where: short stacking energy: -133.421 Base-Backbone interact. energy: 0.621 local terms energy: -134.042385 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -322.671236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.671236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.291362 (E_RNA) where: Base-Base interactions energy: -245.247 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.451 local terms energy: -94.593145 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 17.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -611.167527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.167527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.404721 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.239 local terms energy: -173.398255 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.155 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -603.061027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431517 (E_RNA) where: Base-Base interactions energy: -432.830 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.002 local terms energy: -170.599302 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -50.959 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -575.399870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558916 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.695 local terms energy: -148.265721 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -575.993337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.993337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.108383 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.156 local terms energy: -145.135356 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -577.001065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.001065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.416043 (E_RNA) where: Base-Base interactions energy: -420.005 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.001 local terms energy: -157.409712 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -535.376040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.376040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.900041 (E_RNA) where: Base-Base interactions energy: -407.566 where: short stacking energy: -148.824 Base-Backbone interact. energy: 5.251 local terms energy: -133.584658 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -41.156 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: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -495.092025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.092025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.676281 (E_RNA) where: Base-Base interactions energy: -354.613 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.020 local terms energy: -143.338935 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -510.228565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.228565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.868103 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -140.346 Base-Backbone interact. energy: 0.770 local terms energy: -127.712746 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -491.252073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.252073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207922 (E_RNA) where: Base-Base interactions energy: -360.210 where: short stacking energy: -138.107 Base-Backbone interact. energy: 1.028 local terms energy: -136.026011 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -349.225515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.225515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.485414 (E_RNA) where: Base-Base interactions energy: -270.585 where: short stacking energy: -109.416 Base-Backbone interact. energy: 2.084 local terms energy: -93.983682 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -28.925 Dist. restrs. and SS energy: 13.260 (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: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -616.477700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.477700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.782251 (E_RNA) where: Base-Base interactions energy: -449.624 where: short stacking energy: -178.142 Base-Backbone interact. energy: -0.002 local terms energy: -167.156116 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -604.193155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.193155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.390276 (E_RNA) where: Base-Base interactions energy: -443.159 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.003 local terms energy: -161.228667 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -52.061 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: 57 Temperature: 1.000000 Total energy: -565.609046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.609046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918045 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.457 local terms energy: -149.244669 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -575.031490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.031490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271152 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.003 local terms energy: -149.484057 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -48.436 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: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -576.418707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.546412 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.003 local terms energy: -152.230273 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -527.700015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.700015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.389915 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.183 local terms energy: -139.712353 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -519.216799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.216799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.376123 (E_RNA) where: Base-Base interactions energy: -384.881 where: short stacking energy: -142.339 Base-Backbone interact. energy: 0.471 local terms energy: -136.965785 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -505.579770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.579770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.070134 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -138.760 Base-Backbone interact. energy: 0.404 local terms energy: -129.423293 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -491.594805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.594805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.905740 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.239 local terms energy: -122.340948 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -319.038709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.038709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.425445 (E_RNA) where: Base-Base interactions energy: -237.403 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.865 local terms energy: -95.157664 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 14.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -597.047704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.047704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.121138 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -161.562061 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.058 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: 58 Temperature: 0.950000 Total energy: -609.569377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.569377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687008 (E_RNA) where: Base-Base interactions energy: -441.780 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.011 local terms energy: -167.896649 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -586.254845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.254845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.342646 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -169.092 Base-Backbone interact. energy: -0.077 local terms energy: -153.561401 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -552.104326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.104326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.559894 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.992 local terms energy: -155.753952 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -45.083 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -581.413182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.413182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673580 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.010 local terms energy: -151.068590 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.598 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -536.127759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.127759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.222952 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -148.636 Base-Backbone interact. energy: 2.179 local terms energy: -141.454595 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -530.251488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.070709 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -144.120 Base-Backbone interact. energy: 3.413 local terms energy: -138.768548 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -40.355 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: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -490.858405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.858405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.757868 (E_RNA) where: Base-Base interactions energy: -363.931 where: short stacking energy: -138.620 Base-Backbone interact. energy: -0.662 local terms energy: -128.164911 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -506.050156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.050156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.987073 (E_RNA) where: Base-Base interactions energy: -364.363 where: short stacking energy: -137.853 Base-Backbone interact. energy: -0.626 local terms energy: -143.997838 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -340.512052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.512052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.992776 (E_RNA) where: Base-Base interactions energy: -250.474 where: short stacking energy: -101.407 Base-Backbone interact. energy: 1.549 local terms energy: -103.067177 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 11.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -617.442931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.442931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.633114 (E_RNA) where: Base-Base interactions energy: -446.184 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.240 local terms energy: -171.209288 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -592.589144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.643889 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.002 local terms energy: -161.569426 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -596.822957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.822957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468329 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.496 local terms energy: -162.695702 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.485 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: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -592.582867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.582867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847596 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.003 local terms energy: -153.452055 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -563.727140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.727140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069256 (E_RNA) where: Base-Base interactions energy: -414.743 where: short stacking energy: -153.718 Base-Backbone interact. energy: -1.159 local terms energy: -148.166853 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -535.320407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.320407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.716951 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -146.843 Base-Backbone interact. energy: 3.603 local terms energy: -140.630841 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -515.028171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.028171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.390261 (E_RNA) where: Base-Base interactions energy: -381.326 where: short stacking energy: -150.410 Base-Backbone interact. energy: 0.740 local terms energy: -136.804343 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -503.101396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.101396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.373039 (E_RNA) where: Base-Base interactions energy: -374.616 where: short stacking energy: -141.313 Base-Backbone interact. energy: 0.168 local terms energy: -130.925072 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -494.369961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.369961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.988435 (E_RNA) where: Base-Base interactions energy: -366.099 where: short stacking energy: -137.392 Base-Backbone interact. energy: 3.285 local terms energy: -133.174028 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -328.141376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.141376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.241381 (E_RNA) where: Base-Base interactions energy: -237.840 where: short stacking energy: -88.758 Base-Backbone interact. energy: 0.257 local terms energy: -105.658730 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 15.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -604.053055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.098495 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -173.197 Base-Backbone interact. energy: 0.574 local terms energy: -159.274579 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -608.173081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.173081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.266143 (E_RNA) where: Base-Base interactions energy: -443.845 where: short stacking energy: -175.585 Base-Backbone interact. energy: -0.018 local terms energy: -164.403461 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -596.906528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.906528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.105072 (E_RNA) where: Base-Base interactions energy: -436.982 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.001 local terms energy: -160.122795 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -597.971652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.971652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200035 (E_RNA) where: Base-Base interactions energy: -440.503 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.002 local terms energy: -157.695175 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -549.529517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.694539 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -161.147 Base-Backbone interact. energy: 2.331 local terms energy: -140.375781 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -43.310 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -555.182490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.182490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.455990 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -159.712 Base-Backbone interact. energy: 0.522 local terms energy: -142.067040 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -504.765206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.765206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.876489 (E_RNA) where: Base-Base interactions energy: -377.286 where: short stacking energy: -136.007 Base-Backbone interact. energy: -1.213 local terms energy: -130.376679 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -490.808917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.808917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.403969 (E_RNA) where: Base-Base interactions energy: -367.860 where: short stacking energy: -130.348 Base-Backbone interact. energy: 0.384 local terms energy: -124.928097 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -35.671 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: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -502.861636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.861636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.878387 (E_RNA) where: Base-Base interactions energy: -372.083 where: short stacking energy: -137.116 Base-Backbone interact. energy: 0.312 local terms energy: -132.107236 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -37.413 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: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -328.961979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.961979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.607538 (E_RNA) where: Base-Base interactions energy: -238.658 where: short stacking energy: -102.607 Base-Backbone interact. energy: -0.872 local terms energy: -105.077172 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 15.646 (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: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -608.712290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.736290 (E_RNA) where: Base-Base interactions energy: -446.611 where: short stacking energy: -174.501 Base-Backbone interact. energy: -0.000 local terms energy: -162.124649 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.005 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -598.177517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.177517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.242749 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.214 local terms energy: -164.223653 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -588.061702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.061702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.119274 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.003 local terms energy: -156.182031 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -47.416 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: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -554.064716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.083019 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.853 local terms energy: -148.230438 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -581.277663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.277663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.393291 (E_RNA) where: Base-Base interactions energy: -422.653 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.000 local terms energy: -158.740168 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -49.801 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -557.946954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.946954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.370427 (E_RNA) where: Base-Base interactions energy: -419.560 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.508 local terms energy: -139.336893 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -511.564513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.564513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.052326 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -145.756 Base-Backbone interact. energy: -1.313 local terms energy: -130.111098 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 2.488 (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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -536.173416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.826178 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -140.569 Base-Backbone interact. energy: -1.233 local terms energy: -152.827647 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -39.690 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: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -495.074785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.074785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.752150 (E_RNA) where: Base-Base interactions energy: -363.332 where: short stacking energy: -134.300 Base-Backbone interact. energy: -0.225 local terms energy: -136.481201 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -311.031732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.031732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.717649 (E_RNA) where: Base-Base interactions energy: -217.721 where: short stacking energy: -90.462 Base-Backbone interact. energy: -1.000 local terms energy: -108.996146 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -29.064 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -597.153951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345561 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.004 local terms energy: -155.146515 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -605.487457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.487457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.720655 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.002 local terms energy: -167.842784 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -599.005343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.005343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.074129 (E_RNA) where: Base-Base interactions energy: -439.458 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.001 local terms energy: -159.935508 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -556.381485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.381485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.045386 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -154.206 Base-Backbone interact. energy: 1.579 local terms energy: -150.379808 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -41.848 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: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -578.189897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.189897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.487107 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.001 local terms energy: -154.685505 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -549.479319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.479319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607667 (E_RNA) where: Base-Base interactions energy: -410.799 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.644 local terms energy: -138.863407 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -509.538490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.945672 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.557 local terms energy: -133.843988 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 3.407 (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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -501.762546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.762546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.478257 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -135.234 Base-Backbone interact. energy: -1.490 local terms energy: -130.133495 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -502.919102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.919102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.671119 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -142.257 Base-Backbone interact. energy: 0.030 local terms energy: -132.452144 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -329.470621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.470621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.882972 (E_RNA) where: Base-Base interactions energy: -237.367 where: short stacking energy: -90.531 Base-Backbone interact. energy: 1.278 local terms energy: -103.794258 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. 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: -597.833081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.833081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.122577 (E_RNA) where: Base-Base interactions energy: -432.288 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.007 local terms energy: -165.882679 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -610.435603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.435603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.539062 (E_RNA) where: Base-Base interactions energy: -442.899 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.001 local terms energy: -167.639372 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -613.414815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.414815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.598545 (E_RNA) where: Base-Base interactions energy: -443.119 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.000 local terms energy: -172.138186 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -593.560237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752666 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -170.397 Base-Backbone interact. energy: 0.629 local terms energy: -158.226457 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.262 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: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -544.239520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.239520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.391357 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.425 local terms energy: -139.482216 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -524.709635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.709635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.979143 (E_RNA) where: Base-Base interactions energy: -387.766 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.177 local terms energy: -137.036037 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -39.000 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: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -550.109259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.109259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.330848 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -152.942 Base-Backbone interact. energy: -0.793 local terms energy: -144.281740 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -498.215621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.215621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.759295 (E_RNA) where: Base-Base interactions energy: -372.984 where: short stacking energy: -135.433 Base-Backbone interact. energy: -0.064 local terms energy: -125.711351 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -494.273627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.273627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.073757 (E_RNA) where: Base-Base interactions energy: -358.185 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.918 local terms energy: -137.971164 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -328.542536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.542536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.938789 (E_RNA) where: Base-Base interactions energy: -242.414 where: short stacking energy: -88.785 Base-Backbone interact. energy: 1.933 local terms energy: -98.457610 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 10.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -612.868105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.868105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108456 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.001 local terms energy: -171.034314 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -602.226447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.226447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.470758 (E_RNA) where: Base-Base interactions energy: -434.226 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.016 local terms energy: -168.530767 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -599.096041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.096041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.292595 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.084 local terms energy: -159.218282 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -594.025823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.025823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.983006 (E_RNA) where: Base-Base interactions energy: -432.717 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.000 local terms energy: -162.265477 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -527.536978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.536978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.024438 (E_RNA) where: Base-Base interactions energy: -392.495 where: short stacking energy: -143.260 Base-Backbone interact. energy: -1.384 local terms energy: -134.145583 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -35.898 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: 10 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -544.840717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.840717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.891243 (E_RNA) where: Base-Base interactions energy: -398.978 where: short stacking energy: -153.554 Base-Backbone interact. energy: 1.285 local terms energy: -148.198394 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -42.364 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -544.408883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.408883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.360107 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -143.132 Base-Backbone interact. energy: -0.318 local terms energy: -144.589532 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -502.509784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.509784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.749100 (E_RNA) where: Base-Base interactions energy: -382.745 where: short stacking energy: -144.715 Base-Backbone interact. energy: 0.139 local terms energy: -121.142799 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -487.659025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.659025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.129121 (E_RNA) where: Base-Base interactions energy: -355.856 where: short stacking energy: -136.432 Base-Backbone interact. energy: -0.067 local terms energy: -138.513373 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -327.277966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.277966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.438795 (E_RNA) where: Base-Base interactions energy: -236.200 where: short stacking energy: -91.955 Base-Backbone interact. energy: -1.192 local terms energy: -97.046311 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -609.577080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.577080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.751963 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.125 local terms energy: -168.882966 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -609.288841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.288841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.554102 (E_RNA) where: Base-Base interactions energy: -446.087 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.012 local terms energy: -163.454836 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.973 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: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -592.520672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.520672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.780268 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.009 local terms energy: -166.282640 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -594.219113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.573448 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.280 local terms energy: -161.824553 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -524.479697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.479697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.973444 (E_RNA) where: Base-Base interactions energy: -398.783 where: short stacking energy: -145.862 Base-Backbone interact. energy: 1.392 local terms energy: -127.582208 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -560.002750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.002750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.422345 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.639 local terms energy: -151.304403 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -535.583767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.583767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.757751 (E_RNA) where: Base-Base interactions energy: -395.857 where: short stacking energy: -144.708 Base-Backbone interact. energy: 0.286 local terms energy: -140.186118 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -478.842754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.842754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.496468 (E_RNA) where: Base-Base interactions energy: -361.372 where: short stacking energy: -131.642 Base-Backbone interact. energy: -0.274 local terms energy: -118.965683 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -487.108619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.953486 (E_RNA) where: Base-Base interactions energy: -363.792 where: short stacking energy: -130.382 Base-Backbone interact. energy: -0.556 local terms energy: -123.604727 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -347.483109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.483109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.391152 (E_RNA) where: Base-Base interactions energy: -256.012 where: short stacking energy: -85.601 Base-Backbone interact. energy: 0.771 local terms energy: -96.150649 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -614.435412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.435412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.810001 (E_RNA) where: Base-Base interactions energy: -451.780 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.122 local terms energy: -162.907729 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -51.720 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: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.369828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.369828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.564384 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.004 local terms energy: -164.890225 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.576 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -591.656798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.248911 (E_RNA) where: Base-Base interactions energy: -434.241 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.239 local terms energy: -157.768311 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -579.021686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.021686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.175965 (E_RNA) where: Base-Base interactions energy: -433.972 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.002 local terms energy: -145.201384 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -571.451310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.451310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697841 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.632 local terms energy: -152.615074 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -518.394548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.394548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.870282 (E_RNA) where: Base-Base interactions energy: -389.649 where: short stacking energy: -139.576 Base-Backbone interact. energy: 4.157 local terms energy: -133.378931 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -528.237109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.237109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.055837 (E_RNA) where: Base-Base interactions energy: -390.605 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.124 local terms energy: -138.327247 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -39.481 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: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -473.823597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.823597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.702748 (E_RNA) where: Base-Base interactions energy: -359.168 where: short stacking energy: -141.636 Base-Backbone interact. energy: -0.131 local terms energy: -117.753791 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -508.305706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.305706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.186246 (E_RNA) where: Base-Base interactions energy: -380.309 where: short stacking energy: -151.342 Base-Backbone interact. energy: 0.111 local terms energy: -131.988691 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -337.800106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.800106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.940831 (E_RNA) where: Base-Base interactions energy: -244.412 where: short stacking energy: -86.490 Base-Backbone interact. energy: -2.034 local terms energy: -97.494701 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 6.141 (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: 67 Temperature: 0.900000 Total energy: -611.776349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.776349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903027 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -171.838 Base-Backbone interact. energy: -0.125 local terms energy: -170.134922 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -52.548 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -605.173276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.431927 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.175 local terms energy: -166.645874 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.618270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.618270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.829944 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.042 local terms energy: -158.905349 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -47.577 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: 67 Temperature: 1.050000 Total energy: -588.992033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.312650 (E_RNA) where: Base-Base interactions energy: -432.376 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.041 local terms energy: -156.895667 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -564.485130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.485130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.991882 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.351 local terms energy: -144.130689 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -42.482 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: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -531.922832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.922832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.862459 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -147.360 Base-Backbone interact. energy: 2.151 local terms energy: -136.409501 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.940 (S_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: 67 Temperature: 1.200000 Total energy: -536.087568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.087568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.352815 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -153.878 Base-Backbone interact. energy: 3.309 local terms energy: -138.987790 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -496.524200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.524200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026747 (E_RNA) where: Base-Base interactions energy: -370.480 where: short stacking energy: -145.963 Base-Backbone interact. energy: 0.729 local terms energy: -129.275651 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -462.323594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.323594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.922347 (E_RNA) where: Base-Base interactions energy: -349.882 where: short stacking energy: -122.913 Base-Backbone interact. energy: 0.197 local terms energy: -116.963041 where: bonds (distance) C4'-P energy: -7.765 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -349.716001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.716001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.119549 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -82.751 Base-Backbone interact. energy: -1.432 local terms energy: -95.155739 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 10.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -611.982090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.982090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.352096 (E_RNA) where: Base-Base interactions energy: -449.216 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.002 local terms energy: -163.134295 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -600.884163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.884163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.096516 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.012 local terms energy: -157.260079 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.918 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: 68 Temperature: 1.000000 Total energy: -597.239077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.239077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.557401 (E_RNA) where: Base-Base interactions energy: -429.417 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.007 local terms energy: -168.132938 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -591.433710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.433710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557765 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.002 local terms energy: -154.484874 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -556.752693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893544 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.501 local terms energy: -147.735254 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -535.196046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.196046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077169 (E_RNA) where: Base-Base interactions energy: -399.966 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.773 local terms energy: -135.337919 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -507.239033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.239033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.047488 (E_RNA) where: Base-Base interactions energy: -376.336 where: short stacking energy: -150.181 Base-Backbone interact. energy: -0.466 local terms energy: -135.246282 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 4.808 (S_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: 68 Temperature: 1.250000 Total energy: -526.977097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.977097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233557 (E_RNA) where: Base-Base interactions energy: -401.351 where: short stacking energy: -146.149 Base-Backbone interact. energy: 0.108 local terms energy: -126.990410 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -466.277927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.277927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.567179 (E_RNA) where: Base-Base interactions energy: -353.234 where: short stacking energy: -128.641 Base-Backbone interact. energy: -0.162 local terms energy: -114.171441 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -355.809749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.809749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.379471 (E_RNA) where: Base-Base interactions energy: -253.923 where: short stacking energy: -97.320 Base-Backbone interact. energy: 2.257 local terms energy: -115.713183 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 11.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -607.612154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.612154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.895029 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.003 local terms energy: -167.428751 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -619.340560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.340560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.646511 (E_RNA) where: Base-Base interactions energy: -445.639 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.042 local terms energy: -173.964947 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.316 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: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -592.645242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.645242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991190 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.002 local terms energy: -162.535621 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.546 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -582.827865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.827865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900406 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.167 local terms energy: -152.963859 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -49.069 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -567.453622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.453622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809587 (E_RNA) where: Base-Base interactions energy: -420.641 where: short stacking energy: -156.637 Base-Backbone interact. energy: 0.507 local terms energy: -147.676329 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -532.607435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.607435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.640780 (E_RNA) where: Base-Base interactions energy: -390.150 where: short stacking energy: -142.359 Base-Backbone interact. energy: 0.717 local terms energy: -144.208243 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -37.199 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: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -503.803583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.803583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.734720 (E_RNA) where: Base-Base interactions energy: -368.824 where: short stacking energy: -128.517 Base-Backbone interact. energy: -0.659 local terms energy: -137.252113 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 2.931 (S_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: 69 Temperature: 1.250000 Total energy: -527.992668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.992668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.368751 (E_RNA) where: Base-Base interactions energy: -403.737 where: short stacking energy: -149.681 Base-Backbone interact. energy: 2.163 local terms energy: -126.794944 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -39.218 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: 69 Temperature: 1.300000 Total energy: -469.049791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.049791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.904198 (E_RNA) where: Base-Base interactions energy: -358.952 where: short stacking energy: -137.889 Base-Backbone interact. energy: 1.682 local terms energy: -113.634191 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -396.833404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.833404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.182785 (E_RNA) where: Base-Base interactions energy: -294.446 where: short stacking energy: -102.720 Base-Backbone interact. energy: 0.404 local terms energy: -108.140444 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -617.667039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.667039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.707635 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.004 local terms energy: -173.249730 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -52.022 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -605.359690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.359690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.608923 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -168.951 Base-Backbone interact. energy: 0.850 local terms energy: -165.736045 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -596.566680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.566680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.887941 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.042 local terms energy: -150.184462 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -586.018585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.018585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226365 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.003 local terms energy: -147.881440 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -533.628981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.628981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.851053 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -141.466 Base-Backbone interact. energy: 0.592 local terms energy: -139.318081 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -555.426221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.426221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.932619 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.804 local terms energy: -135.440251 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -45.154 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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -544.688348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.688348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.211875 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.072 local terms energy: -140.097964 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -41.632 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -513.672098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.672098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.270111 (E_RNA) where: Base-Base interactions energy: -389.227 where: short stacking energy: -140.399 Base-Backbone interact. energy: 1.411 local terms energy: -126.453970 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -36.686 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: 70 Temperature: 1.300000 Total energy: -487.183561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.183561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075740 (E_RNA) where: Base-Base interactions energy: -368.437 where: short stacking energy: -134.841 Base-Backbone interact. energy: 0.319 local terms energy: -119.957291 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -36.249 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -399.564337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.564337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.549076 (E_RNA) where: Base-Base interactions energy: -287.594 where: short stacking energy: -104.791 Base-Backbone interact. energy: -0.122 local terms energy: -115.833081 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -614.420140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.420140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.521309 (E_RNA) where: Base-Base interactions energy: -447.043 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.001 local terms energy: -167.477714 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -49.989 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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -607.415127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.415127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.141030 (E_RNA) where: Base-Base interactions energy: -440.756 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.001 local terms energy: -167.991723 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -53.218 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -589.563059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.563059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.783829 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.004 local terms energy: -149.126603 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -595.568197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.568197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.082309 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -166.546 Base-Backbone interact. energy: -0.124 local terms energy: -165.692758 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -48.852 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: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -531.967557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.967557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.806486 (E_RNA) where: Base-Base interactions energy: -402.958 where: short stacking energy: -151.061 Base-Backbone interact. energy: 3.367 local terms energy: -133.215370 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -39.798 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -562.944643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.944643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293266 (E_RNA) where: Base-Base interactions energy: -418.658 where: short stacking energy: -161.838 Base-Backbone interact. energy: -0.408 local terms energy: -144.227379 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -45.461 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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -530.077934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.077934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.587750 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -147.255 Base-Backbone interact. energy: 1.301 local terms energy: -133.238589 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -38.178 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: 71 Temperature: 1.250000 Total energy: -490.130936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.130936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.279391 (E_RNA) where: Base-Base interactions energy: -354.420 where: short stacking energy: -130.162 Base-Backbone interact. energy: 0.268 local terms energy: -139.127862 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 3.148 (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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -508.452832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.452832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.066652 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -137.887 Base-Backbone interact. energy: 4.597 local terms energy: -137.439227 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -359.601925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.601925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.849835 (E_RNA) where: Base-Base interactions energy: -262.476 where: short stacking energy: -109.821 Base-Backbone interact. energy: -1.353 local terms energy: -111.020898 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 15.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -615.525053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.525053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.657193 (E_RNA) where: Base-Base interactions energy: -437.879 where: short stacking energy: -171.944 Base-Backbone interact. energy: -0.000 local terms energy: -177.777622 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -593.187483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.187483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824119 (E_RNA) where: Base-Base interactions energy: -434.576 where: short stacking energy: -170.215 Base-Backbone interact. energy: 0.102 local terms energy: -159.350392 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -600.161673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.161673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.295431 (E_RNA) where: Base-Base interactions energy: -443.834 where: short stacking energy: -172.761 Base-Backbone interact. energy: -0.006 local terms energy: -156.454981 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -590.462589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.311962 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.123 local terms energy: -156.983693 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -569.818511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.818511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223900 (E_RNA) where: Base-Base interactions energy: -419.724 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.627 local terms energy: -150.370793 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -515.028161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.028161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.236354 (E_RNA) where: Base-Base interactions energy: -378.331 where: short stacking energy: -139.798 Base-Backbone interact. energy: -0.361 local terms energy: -139.544224 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -531.234937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.234937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.844682 (E_RNA) where: Base-Base interactions energy: -392.706 where: short stacking energy: -142.029 Base-Backbone interact. energy: 1.490 local terms energy: -140.628733 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -494.528985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.528985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.416073 (E_RNA) where: Base-Base interactions energy: -374.839 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.350 local terms energy: -121.227838 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -512.454079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.454079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.008222 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -136.052 Base-Backbone interact. energy: 1.590 local terms energy: -132.406925 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -38.948 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -395.360333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.360333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.549455 (E_RNA) where: Base-Base interactions energy: -295.289 where: short stacking energy: -103.109 Base-Backbone interact. energy: 0.403 local terms energy: -110.663089 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 10.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -614.925053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.925053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.083058 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.240 local terms energy: -168.784428 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -606.692048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.692048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.817109 (E_RNA) where: Base-Base interactions energy: -445.335 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.002 local terms energy: -161.480304 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.562 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: 73 Temperature: 1.000000 Total energy: -597.505603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.505603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.017062 (E_RNA) where: Base-Base interactions energy: -438.724 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -159.291317 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.738 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: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -588.899807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163375 (E_RNA) where: Base-Base interactions energy: -438.212 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.002 local terms energy: -150.949043 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -567.061461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.061461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.491682 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.566 local terms energy: -148.981531 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -527.327842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.327842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.362567 (E_RNA) where: Base-Base interactions energy: -397.613 where: short stacking energy: -151.158 Base-Backbone interact. energy: 1.355 local terms energy: -133.104713 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 2.035 (S_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: -514.461302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.461302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.769785 (E_RNA) where: Base-Base interactions energy: -392.008 where: short stacking energy: -142.717 Base-Backbone interact. energy: 0.120 local terms energy: -122.881618 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -39.456 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -511.358662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.358662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.845026 (E_RNA) where: Base-Base interactions energy: -385.946 where: short stacking energy: -146.512 Base-Backbone interact. energy: 1.713 local terms energy: -127.611807 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -479.567929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.567929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.036750 (E_RNA) where: Base-Base interactions energy: -366.268 where: short stacking energy: -139.837 Base-Backbone interact. energy: 4.895 local terms energy: -122.664039 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -387.558910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.558910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.601634 (E_RNA) where: Base-Base interactions energy: -288.756 where: short stacking energy: -89.756 Base-Backbone interact. energy: -0.750 local terms energy: -103.096142 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -3.428 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 5.043 (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: 74 Temperature: 0.900000 Total energy: -613.901590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.901590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.137406 (E_RNA) where: Base-Base interactions energy: -447.325 where: short stacking energy: -175.050 Base-Backbone interact. energy: -0.123 local terms energy: -166.689509 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -598.972462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.188333 (E_RNA) where: Base-Base interactions energy: -437.790 where: short stacking energy: -170.380 Base-Backbone interact. energy: -0.003 local terms energy: -161.395905 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -592.626048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696806 (E_RNA) where: Base-Base interactions energy: -446.718 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.002 local terms energy: -145.976722 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -49.701 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: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -592.225102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.364004 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.282 local terms energy: -160.965587 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -558.154272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.154272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.400377 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.863 local terms energy: -154.983323 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -530.122501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.122501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.723351 (E_RNA) where: Base-Base interactions energy: -399.389 where: short stacking energy: -143.923 Base-Backbone interact. energy: 0.559 local terms energy: -131.893245 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -39.144 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: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -521.736023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.736023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.539719 (E_RNA) where: Base-Base interactions energy: -395.299 where: short stacking energy: -150.608 Base-Backbone interact. energy: 1.259 local terms energy: -128.500007 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -509.732611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.732611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776997 (E_RNA) where: Base-Base interactions energy: -383.009 where: short stacking energy: -144.621 Base-Backbone interact. energy: -0.080 local terms energy: -127.687791 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -494.385454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.385454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.192983 (E_RNA) where: Base-Base interactions energy: -362.583 where: short stacking energy: -128.699 Base-Backbone interact. energy: -0.438 local terms energy: -132.171893 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -37.362 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -369.976039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.976039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.162934 (E_RNA) where: Base-Base interactions energy: -270.149 where: short stacking energy: -104.421 Base-Backbone interact. energy: -1.212 local terms energy: -115.801663 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 17.187 (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: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -605.826304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.826304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.206423 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -175.050 Base-Backbone interact. energy: -0.001 local terms energy: -165.190910 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -609.242695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.242695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.481770 (E_RNA) where: Base-Base interactions energy: -447.337 where: short stacking energy: -176.393 Base-Backbone interact. energy: -0.000 local terms energy: -162.144338 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.800 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -592.784495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.784495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.969466 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.002 local terms energy: -159.481044 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -587.562905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.707167 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.004 local terms energy: -160.843623 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -48.716 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -561.715150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.715150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928452 (E_RNA) where: Base-Base interactions energy: -408.820 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.428 local terms energy: -152.679829 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -520.256142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.256142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.973716 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -150.981 Base-Backbone interact. energy: 0.258 local terms energy: -139.224715 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 1.718 (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: 75 Temperature: 1.200000 Total energy: -512.704902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.704902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.481328 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -138.254 Base-Backbone interact. energy: 0.163 local terms energy: -135.015063 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -491.081930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.081930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400230 (E_RNA) where: Base-Base interactions energy: -369.220 where: short stacking energy: -133.398 Base-Backbone interact. energy: -0.045 local terms energy: -124.135814 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -501.594847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.594847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.387835 (E_RNA) where: Base-Base interactions energy: -375.769 where: short stacking energy: -133.815 Base-Backbone interact. energy: -0.521 local terms energy: -126.098045 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -374.405216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.405216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.848562 (E_RNA) where: Base-Base interactions energy: -271.393 where: short stacking energy: -104.798 Base-Backbone interact. energy: -1.850 local terms energy: -114.605452 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 13.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -610.932527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.932527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.216523 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -177.142 Base-Backbone interact. energy: -0.125 local terms energy: -165.952291 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -598.317331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.397993 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.211 local terms energy: -165.471308 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -584.247430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.247430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.596096 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.813 local terms energy: -155.933101 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -585.170475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.170475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.518289 (E_RNA) where: Base-Base interactions energy: -430.835 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -154.682553 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -571.007272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.007272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.947722 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -161.490 Base-Backbone interact. energy: -1.004 local terms energy: -155.665110 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -526.675556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.675556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.170691 (E_RNA) where: Base-Base interactions energy: -382.108 where: short stacking energy: -137.626 Base-Backbone interact. energy: 0.812 local terms energy: -146.874020 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.495 (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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -502.809739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.809739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.017121 (E_RNA) where: Base-Base interactions energy: -375.867 where: short stacking energy: -135.425 Base-Backbone interact. energy: -1.050 local terms energy: -130.100314 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -511.230300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.230300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.882957 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -135.438 Base-Backbone interact. energy: -1.126 local terms energy: -136.882066 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -40.252 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: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -510.433922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.433922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.538766 (E_RNA) where: Base-Base interactions energy: -378.835 where: short stacking energy: -138.661 Base-Backbone interact. energy: 2.735 local terms energy: -135.439640 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -369.299105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.299105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.578511 (E_RNA) where: Base-Base interactions energy: -281.316 where: short stacking energy: -100.972 Base-Backbone interact. energy: -0.301 local terms energy: -101.961467 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 14.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -617.938530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.938530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.991707 (E_RNA) where: Base-Base interactions energy: -445.677 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.002 local terms energy: -172.313175 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -591.742263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.742263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.827502 (E_RNA) where: Base-Base interactions energy: -442.747 where: short stacking energy: -167.426 Base-Backbone interact. energy: -0.000 local terms energy: -149.080169 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -596.280231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.280231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.349785 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -152.978057 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -48.639 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -596.165610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.165610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.278715 (E_RNA) where: Base-Base interactions energy: -439.757 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.005 local terms energy: -156.516244 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -567.545040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.545040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.674678 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -157.230 Base-Backbone interact. energy: -0.012 local terms energy: -147.717473 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -510.186975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.186975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.437308 (E_RNA) where: Base-Base interactions energy: -368.548 where: short stacking energy: -140.661 Base-Backbone interact. energy: 2.140 local terms energy: -145.028657 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -40.042 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: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -515.395673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.395673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.974136 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.187 local terms energy: -139.594958 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -522.447470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.447470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.122616 (E_RNA) where: Base-Base interactions energy: -388.999 where: short stacking energy: -143.616 Base-Backbone interact. energy: -0.409 local terms energy: -133.714374 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -37.199 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: 77 Temperature: 1.300000 Total energy: -508.490515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.490515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.628776 (E_RNA) where: Base-Base interactions energy: -389.769 where: short stacking energy: -142.176 Base-Backbone interact. energy: 0.075 local terms energy: -119.935417 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -39.351 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -394.778145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.778145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.170249 (E_RNA) where: Base-Base interactions energy: -289.480 where: short stacking energy: -100.350 Base-Backbone interact. energy: -0.708 local terms energy: -110.982389 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -602.394311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.394311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.480909 (E_RNA) where: Base-Base interactions energy: -447.344 where: short stacking energy: -171.962 Base-Backbone interact. energy: -0.002 local terms energy: -156.113961 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -604.266661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.266661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.474746 (E_RNA) where: Base-Base interactions energy: -438.551 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.006 local terms energy: -165.917683 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -601.030061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.030061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.155410 (E_RNA) where: Base-Base interactions energy: -439.646 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.006 local terms energy: -161.502849 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -594.346627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.588077 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.041 local terms energy: -160.180514 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -565.035629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.035629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.786742 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.337 local terms energy: -148.613503 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -518.831012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.831012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.199561 (E_RNA) where: Base-Base interactions energy: -367.559 where: short stacking energy: -146.996 Base-Backbone interact. energy: -1.310 local terms energy: -153.329889 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 3.369 (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: 78 Temperature: 1.200000 Total energy: -521.617239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.617239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.961627 (E_RNA) where: Base-Base interactions energy: -395.590 where: short stacking energy: -147.956 Base-Backbone interact. energy: 0.442 local terms energy: -126.813131 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -38.481 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -502.140484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.140484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.978817 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -145.050 Base-Backbone interact. energy: 4.193 local terms energy: -131.048645 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -39.061 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -519.639019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.639019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.393833 (E_RNA) where: Base-Base interactions energy: -382.272 where: short stacking energy: -140.199 Base-Backbone interact. energy: 1.885 local terms energy: -140.007324 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -401.374244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.374244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.482520 (E_RNA) where: Base-Base interactions energy: -290.183 where: short stacking energy: -101.731 Base-Backbone interact. energy: 0.119 local terms energy: -118.418055 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -605.873198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.873198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.099674 (E_RNA) where: Base-Base interactions energy: -443.050 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.437 local terms energy: -162.996631 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -598.213713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.213713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.288221 (E_RNA) where: Base-Base interactions energy: -444.674 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.240 local terms energy: -153.374160 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -600.083440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.083440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.737031 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.289 local terms energy: -160.804589 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -51.047 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -572.140956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.140956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810372 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.242 local terms energy: -147.731222 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -44.779 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -581.461759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.461759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681510 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.004 local terms energy: -153.182656 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -50.344 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: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -526.792320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.792320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.046629 (E_RNA) where: Base-Base interactions energy: -390.348 where: short stacking energy: -146.940 Base-Backbone interact. energy: 1.107 local terms energy: -142.805637 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 5.254 (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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -508.414666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.414666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.844718 (E_RNA) where: Base-Base interactions energy: -378.352 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.072 local terms energy: -131.420372 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -524.461494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.461494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.956853 (E_RNA) where: Base-Base interactions energy: -392.612 where: short stacking energy: -146.402 Base-Backbone interact. energy: 2.815 local terms energy: -136.160031 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -497.389116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.389116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.006505 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.042 local terms energy: -132.781800 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -441.475139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.475139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.283574 (E_RNA) where: Base-Base interactions energy: -327.806 where: short stacking energy: -122.927 Base-Backbone interact. energy: -0.345 local terms energy: -121.132312 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -607.896548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.896548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.100973 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.002 local terms energy: -173.981007 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -599.056701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.056701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354519 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.005 local terms energy: -164.821169 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -35.407 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -589.856518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.856518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.313755 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.042 local terms energy: -159.376154 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -573.168895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.168895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.228206 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.231 local terms energy: -154.049519 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -45.083 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: 80 Temperature: 1.100000 Total energy: -587.748200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.748200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.005807 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.005 local terms energy: -153.384668 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -524.546476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.546476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322384 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -146.134 Base-Backbone interact. energy: 0.482 local terms energy: -135.850357 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -527.629651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.629651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.551250 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -149.867 Base-Backbone interact. energy: 0.274 local terms energy: -141.141336 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -480.954644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.954644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.075325 (E_RNA) where: Base-Base interactions energy: -348.330 where: short stacking energy: -128.427 Base-Backbone interact. energy: -0.017 local terms energy: -135.729103 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -471.609379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.609379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.418469 (E_RNA) where: Base-Base interactions energy: -352.201 where: short stacking energy: -131.622 Base-Backbone interact. energy: -0.269 local terms energy: -121.948109 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -438.772733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.772733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.756643 (E_RNA) where: Base-Base interactions energy: -335.482 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.276 local terms energy: -110.997838 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 7.984 (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: 81 Temperature: 0.900000 Total energy: -600.778996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.778996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.940267 (E_RNA) where: Base-Base interactions energy: -445.317 where: short stacking energy: -169.956 Base-Backbone interact. energy: -0.001 local terms energy: -155.622273 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -599.141651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.141651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.261463 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.003 local terms energy: -166.587910 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.154 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -595.814651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.814651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.035733 (E_RNA) where: Base-Base interactions energy: -440.801 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.212 local terms energy: -156.772906 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -591.269431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.269431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.461097 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.001 local terms energy: -156.848826 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -50.533 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -558.753238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.753238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.160196 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.393 local terms energy: -143.617374 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -541.450709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.450709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.862282 (E_RNA) where: Base-Base interactions energy: -397.915 where: short stacking energy: -145.703 Base-Backbone interact. energy: 0.113 local terms energy: -144.060291 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -503.715038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.715038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.622142 (E_RNA) where: Base-Base interactions energy: -363.204 where: short stacking energy: -139.670 Base-Backbone interact. energy: 0.398 local terms energy: -143.816318 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 2.907 (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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -498.591681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.591681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.239326 (E_RNA) where: Base-Base interactions energy: -376.052 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.317 local terms energy: -122.870524 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -485.860948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.860948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.110604 (E_RNA) where: Base-Base interactions energy: -366.218 where: short stacking energy: -140.595 Base-Backbone interact. energy: 0.150 local terms energy: -125.488825 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -487.720675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.720675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.698103 (E_RNA) where: Base-Base interactions energy: -360.598 where: short stacking energy: -130.400 Base-Backbone interact. energy: -0.198 local terms energy: -130.902079 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -614.445711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.445711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.648979 (E_RNA) where: Base-Base interactions energy: -447.280 where: short stacking energy: -173.880 Base-Backbone interact. energy: -0.025 local terms energy: -167.344052 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.985 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: 82 Temperature: 0.950000 Total energy: -596.351261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.721630 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.003 local terms energy: -155.480342 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -592.505400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.505400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.896915 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.002 local terms energy: -155.150249 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -594.834808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.171390 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.001 local terms energy: -160.584215 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -541.007708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.007708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.014583 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -152.459 Base-Backbone interact. energy: 2.882 local terms energy: -139.708667 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -559.879968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.879968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442886 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.028 local terms energy: -147.391416 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -511.488803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.488803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.634322 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -134.194 Base-Backbone interact. energy: -1.167 local terms energy: -131.967444 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -496.280144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.280144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.844482 (E_RNA) where: Base-Base interactions energy: -373.394 where: short stacking energy: -138.322 Base-Backbone interact. energy: 5.883 local terms energy: -132.333264 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -480.144261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.144261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.041762 (E_RNA) where: Base-Base interactions energy: -355.871 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.272 local terms energy: -127.898719 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -460.599709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.599709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.795539 (E_RNA) where: Base-Base interactions energy: -336.038 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.024 local terms energy: -127.732781 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -612.156668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.156668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.361749 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.056 local terms energy: -167.327467 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -601.331565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.331565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.829305 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.041 local terms energy: -162.889927 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -601.224185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.306210 (E_RNA) where: Base-Base interactions energy: -444.986 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.002 local terms energy: -156.318741 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -587.073528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.073528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214882 (E_RNA) where: Base-Base interactions energy: -432.432 where: short stacking energy: -168.852 Base-Backbone interact. energy: -0.004 local terms energy: -155.667895 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -548.724837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.724837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.686108 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.339 local terms energy: -149.281035 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -42.176 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: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -555.449936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.449936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.735380 (E_RNA) where: Base-Base interactions energy: -405.056 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.751 local terms energy: -149.928793 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -45.279 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: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -530.086197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.086197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.551946 (E_RNA) where: Base-Base interactions energy: -399.143 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.213 local terms energy: -131.195750 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -508.823394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.823394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.145302 (E_RNA) where: Base-Base interactions energy: -371.287 where: short stacking energy: -132.427 Base-Backbone interact. energy: -0.453 local terms energy: -138.405492 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -39.218 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -476.759977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.759977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.915081 (E_RNA) where: Base-Base interactions energy: -352.231 where: short stacking energy: -126.564 Base-Backbone interact. energy: 0.076 local terms energy: -126.759972 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -37.652 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -470.432245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.432245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.553127 (E_RNA) where: Base-Base interactions energy: -353.427 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.326 local terms energy: -119.799742 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -615.234239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.234239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.428060 (E_RNA) where: Base-Base interactions energy: -444.986 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.004 local terms energy: -170.437706 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.799 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: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -602.243561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.243561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.415009 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.000 local terms energy: -162.909072 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -587.710691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.710691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975070 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.002 local terms energy: -148.391679 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -579.849190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133813 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.239 local terms energy: -151.837725 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -540.628054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.628054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.997574 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.286 local terms energy: -137.860597 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -39.539 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -557.445375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.445375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.917932 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -152.142 Base-Backbone interact. energy: -0.037 local terms energy: -148.298092 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -516.446444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.446444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.755252 (E_RNA) where: Base-Base interactions energy: -374.368 where: short stacking energy: -140.224 Base-Backbone interact. energy: 0.355 local terms energy: -143.742494 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 1.309 (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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -508.091178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.091178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.550687 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -136.938 Base-Backbone interact. energy: 4.386 local terms energy: -133.099853 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -36.921 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: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -485.237125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.237125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.865026 (E_RNA) where: Base-Base interactions energy: -371.383 where: short stacking energy: -137.785 Base-Backbone interact. energy: -0.425 local terms energy: -116.057498 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -474.166966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.166966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.158204 (E_RNA) where: Base-Base interactions energy: -351.531 where: short stacking energy: -133.016 Base-Backbone interact. energy: 1.535 local terms energy: -129.162548 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -39.730 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: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -612.280545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.280545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.458330 (E_RNA) where: Base-Base interactions energy: -449.257 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.123 local terms energy: -163.078606 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -600.234378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.234378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341838 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.001 local terms energy: -154.452409 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -51.417 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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -591.283407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.283407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.460704 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.001 local terms energy: -160.731061 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -588.822867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.822867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.964732 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.002 local terms energy: -154.097667 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -540.154916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520821 (E_RNA) where: Base-Base interactions energy: -402.534 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.920 local terms energy: -137.066985 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -524.288209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.828217 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -150.530 Base-Backbone interact. energy: -0.566 local terms energy: -142.086531 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.418 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: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -566.345893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.002422 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.046 local terms energy: -145.913811 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -44.215 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: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -509.302779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.302779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.814906 (E_RNA) where: Base-Base interactions energy: -375.048 where: short stacking energy: -138.024 Base-Backbone interact. energy: 3.799 local terms energy: -138.566029 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -41.682 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: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -480.969296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.969296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.848171 (E_RNA) where: Base-Base interactions energy: -363.683 where: short stacking energy: -129.436 Base-Backbone interact. energy: -0.882 local terms energy: -118.283022 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -451.029523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.029523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.950035 (E_RNA) where: Base-Base interactions energy: -331.515 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.117 local terms energy: -130.317947 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -614.411695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.411695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.654944 (E_RNA) where: Base-Base interactions energy: -444.251 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.041 local terms energy: -170.362624 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -606.673906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.673906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.824540 (E_RNA) where: Base-Base interactions energy: -446.990 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.001 local terms energy: -159.833126 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -597.234983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.234983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927539 (E_RNA) where: Base-Base interactions energy: -439.284 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.004 local terms energy: -158.639621 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.759 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: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -583.760309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.760309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.831450 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.082 local terms energy: -152.830358 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.556 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -539.293302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.293302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.742491 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -147.592 Base-Backbone interact. energy: -1.180 local terms energy: -141.120641 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -517.850736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.850736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.071020 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.150 local terms energy: -133.917040 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -520.872665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.872665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.158206 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -148.779 Base-Backbone interact. energy: 3.831 local terms energy: -136.583512 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -543.773686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.773686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.280123 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -152.504 Base-Backbone interact. energy: 1.723 local terms energy: -142.257827 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -472.862193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.862193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.951947 (E_RNA) where: Base-Base interactions energy: -343.264 where: short stacking energy: -131.682 Base-Backbone interact. energy: -0.189 local terms energy: -131.498576 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -37.324 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: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -483.429056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.429056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.079550 (E_RNA) where: Base-Base interactions energy: -368.143 where: short stacking energy: -134.135 Base-Backbone interact. energy: 8.895 local terms energy: -124.831227 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -35.504 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: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -607.629710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.629710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.916282 (E_RNA) where: Base-Base interactions energy: -445.151 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.042 local terms energy: -162.723105 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -600.402097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.402097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.440288 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.008 local terms energy: -160.285568 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -595.957128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287788 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.002 local terms energy: -161.902872 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -578.783114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243737 (E_RNA) where: Base-Base interactions energy: -427.947 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.007 local terms energy: -151.289237 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -541.282791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.317111 (E_RNA) where: Base-Base interactions energy: -394.043 where: short stacking energy: -147.248 Base-Backbone interact. energy: 5.143 local terms energy: -153.417323 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -525.897447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.897447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.601888 (E_RNA) where: Base-Base interactions energy: -386.975 where: short stacking energy: -140.029 Base-Backbone interact. energy: -0.903 local terms energy: -138.723854 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -43.436 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -527.503684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.503684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.727314 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -146.800 Base-Backbone interact. energy: 4.902 local terms energy: -140.828396 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -546.665775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.162034 (E_RNA) where: Base-Base interactions energy: -410.683 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.072 local terms energy: -136.407231 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -43.800 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: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -488.618817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.618817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.824897 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.091 local terms energy: -115.536512 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -36.701 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -510.108262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.108262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.677841 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.095 local terms energy: -125.565356 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -604.797376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.994748 (E_RNA) where: Base-Base interactions energy: -444.180 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.001 local terms energy: -160.813360 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -49.072 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -614.166993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.166993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.313646 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.001 local terms energy: -172.855938 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -574.751074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.751074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.993299 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.001 local terms energy: -139.027600 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -46.324 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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -597.380025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.855734 (E_RNA) where: Base-Base interactions energy: -430.050 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.002 local terms energy: -167.804391 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -524.498277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.498277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.139554 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -149.241 Base-Backbone interact. energy: 0.422 local terms energy: -135.992150 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -36.679 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: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -540.499812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.499812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.974060 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -157.396 Base-Backbone interact. energy: 1.146 local terms energy: -133.999202 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -39.430 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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -539.477987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.477987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843340 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.662 local terms energy: -135.293789 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -43.148 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -511.075614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.075614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.807791 (E_RNA) where: Base-Base interactions energy: -371.612 where: short stacking energy: -138.135 Base-Backbone interact. energy: 4.959 local terms energy: -146.154865 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -496.176564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.176564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.533463 (E_RNA) where: Base-Base interactions energy: -367.175 where: short stacking energy: -136.529 Base-Backbone interact. energy: 0.439 local terms energy: -131.798127 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 2.357 (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: 88 Temperature: 1.350000 Total energy: -487.266898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.266898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860440 (E_RNA) where: Base-Base interactions energy: -365.754 where: short stacking energy: -140.175 Base-Backbone interact. energy: 2.339 local terms energy: -130.445104 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -608.265463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.265463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.393981 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -176.259 Base-Backbone interact. energy: -0.001 local terms energy: -165.883099 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -603.987875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.987875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.157210 (E_RNA) where: Base-Base interactions energy: -436.657 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.001 local terms energy: -167.499186 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.647 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: 89 Temperature: 1.000000 Total energy: -587.166756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.166756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385137 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.002 local terms energy: -155.684151 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -47.106 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: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -582.699499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.827497 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.001 local terms energy: -150.402931 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.110 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -538.834286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.834286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.121714 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.911 local terms energy: -146.549328 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -527.005893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.005893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.794049 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -146.793 Base-Backbone interact. energy: 5.901 local terms energy: -140.168446 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -544.054395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.054395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.258259 (E_RNA) where: Base-Base interactions energy: -404.725 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.561 local terms energy: -138.972498 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -493.628383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.628383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.181448 (E_RNA) where: Base-Base interactions energy: -365.535 where: short stacking energy: -137.250 Base-Backbone interact. energy: 0.132 local terms energy: -130.379841 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -517.649087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.649087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.509144 (E_RNA) where: Base-Base interactions energy: -390.059 where: short stacking energy: -144.531 Base-Backbone interact. energy: -1.494 local terms energy: -126.955702 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -34.189 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -484.964673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.964673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.482264 (E_RNA) where: Base-Base interactions energy: -354.282 where: short stacking energy: -135.540 Base-Backbone interact. energy: 3.161 local terms energy: -137.361314 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.887794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.887794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.088478 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -169.442 Base-Backbone interact. energy: -0.001 local terms energy: -167.083449 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -53.398 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: 90 Temperature: 0.950000 Total energy: -604.246659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.505538 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.001 local terms energy: -170.394764 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -588.170449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.170449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.402065 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.123 local terms energy: -146.721126 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.131 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -595.459548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.459548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675588 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.003 local terms energy: -165.861916 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -51.046 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -533.367113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.367113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.476194 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -144.976 Base-Backbone interact. energy: 3.378 local terms energy: -144.758331 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -38.094 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: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -534.722173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.722173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.051227 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -149.244 Base-Backbone interact. energy: 1.119 local terms energy: -141.099841 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -540.669659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.669659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.132237 (E_RNA) where: Base-Base interactions energy: -404.532 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.359 local terms energy: -136.240892 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -490.338274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.338274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.198536 (E_RNA) where: Base-Base interactions energy: -366.754 where: short stacking energy: -138.845 Base-Backbone interact. energy: 1.473 local terms energy: -126.917703 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -491.040781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.040781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.058137 (E_RNA) where: Base-Base interactions energy: -364.768 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.042 local terms energy: -130.248308 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -492.607520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.607520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.661765 (E_RNA) where: Base-Base interactions energy: -374.639 where: short stacking energy: -138.754 Base-Backbone interact. energy: 2.592 local terms energy: -121.614650 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -38.605 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: 91 Temperature: 0.900000 Total energy: -610.044274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.044274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.189624 (E_RNA) where: Base-Base interactions energy: -443.128 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.000 local terms energy: -167.061060 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.446 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: 91 Temperature: 0.950000 Total energy: -601.909942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.909942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.952890 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.000 local terms energy: -162.370735 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -598.858896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.858896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060137 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.003 local terms energy: -167.011206 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.965 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -595.145387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.314882 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.001 local terms energy: -158.567357 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -48.960 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -539.991931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.991931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382734 (E_RNA) where: Base-Base interactions energy: -401.951 where: short stacking energy: -146.754 Base-Backbone interact. energy: -0.586 local terms energy: -137.846109 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -41.643 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: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -543.631978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.750100 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.791 local terms energy: -127.583605 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -525.690336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.690336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.958699 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -141.089 Base-Backbone interact. energy: 0.676 local terms energy: -134.464671 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -501.305491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.305491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.559122 (E_RNA) where: Base-Base interactions energy: -371.769 where: short stacking energy: -141.148 Base-Backbone interact. energy: 2.677 local terms energy: -134.467193 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 2.254 (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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -482.957794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.957794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.596824 (E_RNA) where: Base-Base interactions energy: -368.096 where: short stacking energy: -135.988 Base-Backbone interact. energy: 1.000 local terms energy: -118.500676 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 2.639 (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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -496.694172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.694172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.378857 (E_RNA) where: Base-Base interactions energy: -375.137 where: short stacking energy: -135.639 Base-Backbone interact. energy: 0.214 local terms energy: -122.455573 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -606.161382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.161382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293650 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -174.108 Base-Backbone interact. energy: -0.001 local terms energy: -164.219442 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -52.534 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: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -601.264324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.264324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.541675 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.001 local terms energy: -168.674056 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -590.845247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.978064 (E_RNA) where: Base-Base interactions energy: -446.879 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.001 local terms energy: -144.098545 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -48.859 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -587.953604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.953604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.381077 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.002 local terms energy: -159.315018 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.943 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -558.773301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.773301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.048058 (E_RNA) where: Base-Base interactions energy: -418.153 where: short stacking energy: -155.956 Base-Backbone interact. energy: -0.613 local terms energy: -140.282834 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -44.583 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -533.989243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.989243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362984 (E_RNA) where: Base-Base interactions energy: -393.194 where: short stacking energy: -145.848 Base-Backbone interact. energy: 0.152 local terms energy: -141.321181 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -40.434 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: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -491.631268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.631268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.367996 (E_RNA) where: Base-Base interactions energy: -370.692 where: short stacking energy: -138.523 Base-Backbone interact. energy: 1.244 local terms energy: -122.920132 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -515.851740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.851740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.430118 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -146.249 Base-Backbone interact. energy: 1.098 local terms energy: -130.003524 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -494.264444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.264444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.278365 (E_RNA) where: Base-Base interactions energy: -369.170 where: short stacking energy: -139.287 Base-Backbone interact. energy: 1.892 local terms energy: -130.000298 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -40.695 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -461.021256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.021256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954985 (E_RNA) where: Base-Base interactions energy: -335.656 where: short stacking energy: -124.235 Base-Backbone interact. energy: -1.200 local terms energy: -127.098651 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -609.440715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.440715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.704643 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -177.171 Base-Backbone interact. energy: -0.001 local terms energy: -165.171465 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -598.481095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.481095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.677206 (E_RNA) where: Base-Base interactions energy: -439.289 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.002 local terms energy: -159.386515 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.170 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -597.709809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879114 (E_RNA) where: Base-Base interactions energy: -442.238 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.001 local terms energy: -155.640119 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.726 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: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -587.663002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.846474 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.002 local terms energy: -157.916676 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -559.678894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.678894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.915121 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -160.399 Base-Backbone interact. energy: 3.872 local terms energy: -142.702730 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.545 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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -529.684095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.684095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.857404 (E_RNA) where: Base-Base interactions energy: -393.258 where: short stacking energy: -143.114 Base-Backbone interact. energy: 0.457 local terms energy: -138.056615 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -502.980972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.980972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.651340 (E_RNA) where: Base-Base interactions energy: -370.392 where: short stacking energy: -136.466 Base-Backbone interact. energy: -0.413 local terms energy: -133.846341 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -513.338334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.338334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.859249 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -137.114 Base-Backbone interact. energy: 2.490 local terms energy: -135.401689 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -505.365321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.365321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.929438 (E_RNA) where: Base-Base interactions energy: -379.972 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.077 local terms energy: -125.880328 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -460.335580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.335580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.398641 (E_RNA) where: Base-Base interactions energy: -340.794 where: short stacking energy: -118.801 Base-Backbone interact. energy: -0.094 local terms energy: -120.510627 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -34.415 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -604.968179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.968179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.183789 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.002 local terms energy: -166.740810 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.636 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: 94 Temperature: 0.950000 Total energy: -588.923794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.116074 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -169.903 Base-Backbone interact. energy: -0.000 local terms energy: -163.066499 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -595.586449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.586449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.728382 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.000 local terms energy: -159.339485 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.818 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -590.005749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.384279 (E_RNA) where: Base-Base interactions energy: -433.834 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.000 local terms energy: -156.549548 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.697 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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -561.915129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.915129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489631 (E_RNA) where: Base-Base interactions energy: -420.584 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.154 local terms energy: -141.751615 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -45.726 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -544.814905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.814905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.091052 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -152.628 Base-Backbone interact. energy: -1.140 local terms energy: -137.645106 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -525.933576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.933576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.371414 (E_RNA) where: Base-Base interactions energy: -389.997 where: short stacking energy: -146.306 Base-Backbone interact. energy: 1.562 local terms energy: -137.936048 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -39.910 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -506.671950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.671950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.215615 (E_RNA) where: Base-Base interactions energy: -374.512 where: short stacking energy: -138.496 Base-Backbone interact. energy: -0.026 local terms energy: -133.676685 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -480.151838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.151838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.758027 (E_RNA) where: Base-Base interactions energy: -368.562 where: short stacking energy: -136.791 Base-Backbone interact. energy: 0.850 local terms energy: -115.046150 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -471.825711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.825711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.761414 (E_RNA) where: Base-Base interactions energy: -351.039 where: short stacking energy: -130.839 Base-Backbone interact. energy: -0.576 local terms energy: -123.146966 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.427250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.427250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.578675 (E_RNA) where: Base-Base interactions energy: -442.647 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.000 local terms energy: -164.931157 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -606.721971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.721971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.228840 (E_RNA) where: Base-Base interactions energy: -448.005 where: short stacking energy: -175.169 Base-Backbone interact. energy: -0.001 local terms energy: -159.223553 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -50.051 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -590.045857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.045857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.223513 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.267 local terms energy: -155.004828 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -585.710822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.205024 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.001 local terms energy: -154.865921 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -570.212516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.212516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.351658 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.561 local terms energy: -147.221991 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -542.107014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.107014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.430188 (E_RNA) where: Base-Base interactions energy: -409.520 where: short stacking energy: -156.662 Base-Backbone interact. energy: 4.500 local terms energy: -137.409814 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -43.744 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: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -531.930091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.930091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.709793 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.832 local terms energy: -127.804582 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -502.895515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.895515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.402936 (E_RNA) where: Base-Base interactions energy: -380.700 where: short stacking energy: -141.648 Base-Backbone interact. energy: -0.229 local terms energy: -123.008085 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -485.611292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.611292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.087301 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -129.324 Base-Backbone interact. energy: -0.878 local terms energy: -117.240719 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -473.446728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.446728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.259656 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -131.151 Base-Backbone interact. energy: 1.934 local terms energy: -117.730722 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -608.305628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.305628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.342263 (E_RNA) where: Base-Base interactions energy: -449.199 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.017 local terms energy: -159.125629 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -49.825 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -603.323085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.323085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.454161 (E_RNA) where: Base-Base interactions energy: -444.052 where: short stacking energy: -175.049 Base-Backbone interact. energy: -0.001 local terms energy: -159.401315 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -602.356702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.564216 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.013 local terms energy: -169.789369 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -590.855942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.369420 (E_RNA) where: Base-Base interactions energy: -427.748 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.005 local terms energy: -163.617062 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -574.626129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705823 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.513 local terms energy: -159.453237 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -530.536982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.536982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.895636 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.741 local terms energy: -139.373599 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -40.259 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: 96 Temperature: 1.200000 Total energy: -529.164532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.164532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.720339 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -149.558 Base-Backbone interact. energy: 3.149 local terms energy: -138.058296 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -42.020 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: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -510.392809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.392809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.830120 (E_RNA) where: Base-Base interactions energy: -384.510 where: short stacking energy: -144.671 Base-Backbone interact. energy: 0.514 local terms energy: -127.833264 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -488.832900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.832900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.386858 (E_RNA) where: Base-Base interactions energy: -364.758 where: short stacking energy: -137.268 Base-Backbone interact. energy: 0.942 local terms energy: -125.571248 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -35.089 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: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -477.164920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.164920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.713897 (E_RNA) where: Base-Base interactions energy: -368.219 where: short stacking energy: -128.158 Base-Backbone interact. energy: -0.329 local terms energy: -114.166136 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -609.453509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.453509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.598250 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.043 local terms energy: -161.767750 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -606.406688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.448337 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.001 local terms energy: -166.638900 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -612.014730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.014730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.035743 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.001 local terms energy: -168.346820 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -50.466 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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -572.819133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.819133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.143991 (E_RNA) where: Base-Base interactions energy: -421.173 where: short stacking energy: -159.054 Base-Backbone interact. energy: -1.116 local terms energy: -150.855067 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -583.745028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.745028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.001394 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.015 local terms energy: -152.254423 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -543.108766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.108766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.611098 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -152.235 Base-Backbone interact. energy: 0.315 local terms energy: -140.436377 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -535.628887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.628887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.142483 (E_RNA) where: Base-Base interactions energy: -402.051 where: short stacking energy: -150.126 Base-Backbone interact. energy: 0.874 local terms energy: -134.966275 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -42.254 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: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -508.429814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.429814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.479388 (E_RNA) where: Base-Base interactions energy: -369.808 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.116 local terms energy: -139.555549 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -36.148 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -478.027306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.027306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.196913 (E_RNA) where: Base-Base interactions energy: -353.335 where: short stacking energy: -125.020 Base-Backbone interact. energy: -0.046 local terms energy: -125.816395 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -486.203848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.203848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.750360 (E_RNA) where: Base-Base interactions energy: -372.217 where: short stacking energy: -134.659 Base-Backbone interact. energy: 0.105 local terms energy: -114.637764 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -602.122514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.122514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.204833 (E_RNA) where: Base-Base interactions energy: -436.066 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.039 local terms energy: -166.099461 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -47.187 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: 98 Temperature: 0.950000 Total energy: -601.470092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.470092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.845859 (E_RNA) where: Base-Base interactions energy: -441.024 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.001 local terms energy: -160.821313 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -601.790033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.947024 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.165 local terms energy: -168.749407 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -567.738504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.738504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.012582 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.553 local terms energy: -145.737800 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -577.734453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.734453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.194454 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.219 local terms energy: -148.932150 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -527.505784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.505784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.412905 (E_RNA) where: Base-Base interactions energy: -391.919 where: short stacking energy: -142.643 Base-Backbone interact. energy: -0.846 local terms energy: -135.647858 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -39.013 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: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -536.783682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.783682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.462210 (E_RNA) where: Base-Base interactions energy: -388.606 where: short stacking energy: -145.258 Base-Backbone interact. energy: 0.727 local terms energy: -149.583392 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -40.239 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: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -511.666789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.666789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340195 (E_RNA) where: Base-Base interactions energy: -365.505 where: short stacking energy: -132.225 Base-Backbone interact. energy: -0.177 local terms energy: -150.234048 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -490.375255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.375255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.309075 (E_RNA) where: Base-Base interactions energy: -364.023 where: short stacking energy: -133.169 Base-Backbone interact. energy: -0.277 local terms energy: -128.008941 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -498.830794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.830794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.610771 (E_RNA) where: Base-Base interactions energy: -366.609 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.061 local terms energy: -132.941619 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -607.895773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.895773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.118828 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -175.812 Base-Backbone interact. energy: -0.001 local terms energy: -162.953471 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -51.488 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: 99 Temperature: 0.950000 Total energy: -607.600857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.600857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.770571 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.001 local terms energy: -165.064114 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.158 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: 99 Temperature: 1.000000 Total energy: -579.268249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.268249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.519139 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.004 local terms energy: -149.709986 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -586.891617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.891617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001559 (E_RNA) where: Base-Base interactions energy: -429.558 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.004 local terms energy: -157.439722 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -565.958704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.958704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.151184 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -158.196 Base-Backbone interact. energy: -1.269 local terms energy: -144.738959 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -536.354346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.354346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.638135 (E_RNA) where: Base-Base interactions energy: -403.468 where: short stacking energy: -152.317 Base-Backbone interact. energy: 2.992 local terms energy: -136.162038 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.099 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: 99 Temperature: 1.200000 Total energy: -519.084247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.084247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.003718 (E_RNA) where: Base-Base interactions energy: -395.373 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.637 local terms energy: -123.993716 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -490.283326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.283326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.750103 (E_RNA) where: Base-Base interactions energy: -360.950 where: short stacking energy: -136.252 Base-Backbone interact. energy: -0.713 local terms energy: -131.087111 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 2.467 (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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -490.143084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.143084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.864773 (E_RNA) where: Base-Base interactions energy: -365.508 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.239 local terms energy: -126.781217 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -472.646071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.646071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.893408 (E_RNA) where: Base-Base interactions energy: -351.108 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.072 local terms energy: -126.105216 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -610.690488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.690488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.912008 (E_RNA) where: Base-Base interactions energy: -442.917 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.001 local terms energy: -168.279851 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.222 (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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -606.854170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.854170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997231 (E_RNA) where: Base-Base interactions energy: -439.770 where: short stacking energy: -174.948 Base-Backbone interact. energy: -0.003 local terms energy: -167.223501 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -48.869 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -593.310724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.310724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.548243 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.002 local terms energy: -152.937447 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -585.169106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.169106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.719145 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.007 local terms energy: -151.198811 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -49.495 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: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -548.080730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.080730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.756035 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -155.012 Base-Backbone interact. energy: -1.670 local terms energy: -138.994912 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -560.852279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.852279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.128998 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.332 local terms energy: -139.020572 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -46.062 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: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -510.245609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.245609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.364807 (E_RNA) where: Base-Base interactions energy: -385.708 where: short stacking energy: -140.301 Base-Backbone interact. energy: 0.072 local terms energy: -124.729258 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -34.316 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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -520.496298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.496298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.807195 (E_RNA) where: Base-Base interactions energy: -386.162 where: short stacking energy: -152.731 Base-Backbone interact. energy: -0.730 local terms energy: -133.915362 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -489.340735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.340735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.665230 (E_RNA) where: Base-Base interactions energy: -361.942 where: short stacking energy: -131.515 Base-Backbone interact. energy: -0.577 local terms energy: -129.146120 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -481.908311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.908311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.974300 (E_RNA) where: Base-Base interactions energy: -359.329 where: short stacking energy: -131.127 Base-Backbone interact. energy: -0.448 local terms energy: -123.197200 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -603.368684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.651011 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.508 local terms energy: -163.161947 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -602.357511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.357511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.586131 (E_RNA) where: Base-Base interactions energy: -441.937 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.156 local terms energy: -161.753319 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -589.941531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.941531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071228 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.331 local terms energy: -154.137782 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -583.837440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.837440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.901299 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.083 local terms energy: -159.184073 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -48.871 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -541.118363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.118363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.396017 (E_RNA) where: Base-Base interactions energy: -400.379 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.743 local terms energy: -140.273225 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -42.901 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -566.530547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.715841 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -158.211 Base-Backbone interact. energy: -1.435 local terms energy: -147.584020 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.236 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: 101 Temperature: 1.200000 Total energy: -501.536240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.536240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.321921 (E_RNA) where: Base-Base interactions energy: -370.803 where: short stacking energy: -132.107 Base-Backbone interact. energy: 0.337 local terms energy: -132.856094 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -516.865416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.865416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.273204 (E_RNA) where: Base-Base interactions energy: -370.800 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.118 local terms energy: -147.354789 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -507.619297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.619297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.546515 (E_RNA) where: Base-Base interactions energy: -370.284 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.710 local terms energy: -137.887103 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.927 (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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -494.282218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.282218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.010965 (E_RNA) where: Base-Base interactions energy: -362.751 where: short stacking energy: -134.880 Base-Backbone interact. energy: 4.912 local terms energy: -137.337950 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -613.430116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.430116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.701571 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.001 local terms energy: -169.335154 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -600.423094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.423094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.680666 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.000 local terms energy: -159.653850 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -34.582 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -597.605557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.605557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.835268 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.001 local terms energy: -159.843665 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -584.194870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.194870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.577339 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.002 local terms energy: -150.922029 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -571.682384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.682384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.861524 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -151.893 Base-Backbone interact. energy: -0.265 local terms energy: -159.191320 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -531.239464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.239464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.262055 (E_RNA) where: Base-Base interactions energy: -395.545 where: short stacking energy: -150.465 Base-Backbone interact. energy: 0.825 local terms energy: -140.542677 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -515.060522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.060522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.180243 (E_RNA) where: Base-Base interactions energy: -381.890 where: short stacking energy: -140.934 Base-Backbone interact. energy: 0.256 local terms energy: -134.546225 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -500.025755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.025755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.029444 (E_RNA) where: Base-Base interactions energy: -363.168 where: short stacking energy: -133.455 Base-Backbone interact. energy: -0.043 local terms energy: -137.818710 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -509.537652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.537652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.221327 (E_RNA) where: Base-Base interactions energy: -386.498 where: short stacking energy: -143.279 Base-Backbone interact. energy: 4.318 local terms energy: -129.083497 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -473.152845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.152845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.287525 (E_RNA) where: Base-Base interactions energy: -367.382 where: short stacking energy: -126.936 Base-Backbone interact. energy: 3.095 local terms energy: -109.000671 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -8.758 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -40.308 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -610.988461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.988461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.339220 (E_RNA) where: Base-Base interactions energy: -439.623 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.166 local terms energy: -171.550974 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.809 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -599.617895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231848 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -177.359 Base-Backbone interact. energy: -0.002 local terms energy: -156.583929 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -51.343 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: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -598.284220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.284220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535042 (E_RNA) where: Base-Base interactions energy: -436.923 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.000 local terms energy: -161.611715 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -584.854736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.854736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067123 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.000 local terms energy: -148.749914 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -571.711754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.711754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.978213 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -154.436 Base-Backbone interact. energy: 0.837 local terms energy: -158.387454 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -529.145005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.145005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.663072 (E_RNA) where: Base-Base interactions energy: -391.397 where: short stacking energy: -146.160 Base-Backbone interact. energy: 1.074 local terms energy: -139.339242 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -513.872902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.872902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845374 (E_RNA) where: Base-Base interactions energy: -393.185 where: short stacking energy: -148.741 Base-Backbone interact. energy: 2.392 local terms energy: -124.052113 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -516.566449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.566449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.340830 (E_RNA) where: Base-Base interactions energy: -373.044 where: short stacking energy: -136.457 Base-Backbone interact. energy: 0.789 local terms energy: -146.085770 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. 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: -458.213637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.213637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.161035 (E_RNA) where: Base-Base interactions energy: -352.148 where: short stacking energy: -125.995 Base-Backbone interact. energy: -0.292 local terms energy: -112.721056 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -477.343298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.343298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.772086 (E_RNA) where: Base-Base interactions energy: -372.978 where: short stacking energy: -139.203 Base-Backbone interact. energy: 6.955 local terms energy: -114.748503 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -610.017464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.017464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.237257 (E_RNA) where: Base-Base interactions energy: -441.307 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.002 local terms energy: -168.928247 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -600.534414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.534414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.783075 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.001 local terms energy: -160.207746 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -591.389882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.389882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555307 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.001 local terms energy: -162.340264 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -51.170 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: 104 Temperature: 1.050000 Total energy: -605.056835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.056835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.326474 (E_RNA) where: Base-Base interactions energy: -444.855 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.002 local terms energy: -160.468915 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -564.407640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.077471 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.355 local terms energy: -153.843593 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -45.786 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: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -528.126623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.126623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.256040 (E_RNA) where: Base-Base interactions energy: -391.270 where: short stacking energy: -145.838 Base-Backbone interact. energy: 1.365 local terms energy: -139.351501 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -519.884859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.884859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.801454 (E_RNA) where: Base-Base interactions energy: -392.587 where: short stacking energy: -145.921 Base-Backbone interact. energy: 0.688 local terms energy: -128.902154 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -514.225827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.225827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.617907 (E_RNA) where: Base-Base interactions energy: -377.852 where: short stacking energy: -139.237 Base-Backbone interact. energy: 2.603 local terms energy: -140.369626 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -502.637975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.637975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.811930 (E_RNA) where: Base-Base interactions energy: -363.603 where: short stacking energy: -134.263 Base-Backbone interact. energy: 3.043 local terms energy: -144.251986 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -460.943126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.943126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.246770 (E_RNA) where: Base-Base interactions energy: -339.094 where: short stacking energy: -127.847 Base-Backbone interact. energy: -0.171 local terms energy: -122.981905 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -608.976811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.104249 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.124 local terms energy: -173.558719 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -49.869 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: 105 Temperature: 0.950000 Total energy: -600.294547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.294547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.552432 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.000 local terms energy: -164.380800 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -51.150 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: 105 Temperature: 1.000000 Total energy: -597.281621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.281621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.368800 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -172.732 Base-Backbone interact. energy: -0.003 local terms energy: -158.739029 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -51.269 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -571.561844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.561844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808842 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.576 local terms energy: -146.806448 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -579.086519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.086519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.301984 (E_RNA) where: Base-Base interactions energy: -433.294 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.124 local terms energy: -145.884507 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -530.837789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.837789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.914991 (E_RNA) where: Base-Base interactions energy: -394.538 where: short stacking energy: -148.265 Base-Backbone interact. energy: 3.124 local terms energy: -140.501231 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -41.682 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: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -524.328783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.328783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.522318 (E_RNA) where: Base-Base interactions energy: -394.643 where: short stacking energy: -146.704 Base-Backbone interact. energy: 2.237 local terms energy: -133.116135 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -503.653897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.796474 (E_RNA) where: Base-Base interactions energy: -379.902 where: short stacking energy: -148.621 Base-Backbone interact. energy: 0.622 local terms energy: -126.048842 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -488.615079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.615079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.587187 (E_RNA) where: Base-Base interactions energy: -360.388 where: short stacking energy: -131.331 Base-Backbone interact. energy: -0.030 local terms energy: -129.169300 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -451.475328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.475328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.121088 (E_RNA) where: Base-Base interactions energy: -334.571 where: short stacking energy: -124.483 Base-Backbone interact. energy: -0.084 local terms energy: -122.465753 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 5.646 (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: 106 Temperature: 0.900000 Total energy: -610.129778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.129778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249504 (E_RNA) where: Base-Base interactions energy: -448.878 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.001 local terms energy: -161.371191 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -52.378 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: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -603.305227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.305227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540968 (E_RNA) where: Base-Base interactions energy: -435.035 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.083 local terms energy: -168.423009 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -587.045048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.045048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089386 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.596 local terms energy: -159.603973 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -44.344 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: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -589.969809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.969809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283441 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.001 local terms energy: -159.497662 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -578.266988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.266988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383946 (E_RNA) where: Base-Base interactions energy: -422.809 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.001 local terms energy: -155.574193 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -523.814054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.814054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.256193 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -142.160 Base-Backbone interact. energy: 3.283 local terms energy: -140.993676 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -512.898661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.898661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.938198 (E_RNA) where: Base-Base interactions energy: -384.047 where: short stacking energy: -146.378 Base-Backbone interact. energy: 1.631 local terms energy: -132.671048 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -37.283 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -502.626649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.626649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.988874 (E_RNA) where: Base-Base interactions energy: -381.322 where: short stacking energy: -137.638 Base-Backbone interact. energy: 0.435 local terms energy: -123.101975 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -477.406538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.406538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.823094 (E_RNA) where: Base-Base interactions energy: -346.899 where: short stacking energy: -130.276 Base-Backbone interact. energy: -0.011 local terms energy: -133.913730 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 3.417 (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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -475.192859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.192859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.902270 (E_RNA) where: Base-Base interactions energy: -354.800 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.097 local terms energy: -126.004737 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -616.919652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.919652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.029812 (E_RNA) where: Base-Base interactions energy: -440.554 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.172 local terms energy: -176.303050 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -54.036 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -600.122736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.122736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200201 (E_RNA) where: Base-Base interactions energy: -446.728 where: short stacking energy: -174.768 Base-Backbone interact. energy: -0.001 local terms energy: -153.470265 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -585.092505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.209564 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.649 local terms energy: -150.094840 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -589.282556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.781511 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.013 local terms energy: -154.421889 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -49.797 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: 107 Temperature: 1.100000 Total energy: -590.479626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.657877 (E_RNA) where: Base-Base interactions energy: -435.307 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.001 local terms energy: -155.349579 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -514.942562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.942562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.546774 (E_RNA) where: Base-Base interactions energy: -386.444 where: short stacking energy: -146.961 Base-Backbone interact. energy: 1.054 local terms energy: -132.581793 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -519.292248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.292248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.942943 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -148.865 Base-Backbone interact. energy: 0.327 local terms energy: -135.470126 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -491.330142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.330142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.774009 (E_RNA) where: Base-Base interactions energy: -355.814 where: short stacking energy: -133.848 Base-Backbone interact. energy: 0.917 local terms energy: -139.876926 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -497.544301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.544301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.536627 (E_RNA) where: Base-Base interactions energy: -360.332 where: short stacking energy: -128.601 Base-Backbone interact. energy: 0.050 local terms energy: -138.254532 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -472.731204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.731204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.466530 (E_RNA) where: Base-Base interactions energy: -358.068 where: short stacking energy: -134.794 Base-Backbone interact. energy: 0.326 local terms energy: -118.724302 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -37.873 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: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -606.820994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.084884 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.002 local terms energy: -167.500726 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -604.213317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.213317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439177 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.001 local terms energy: -164.749907 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -598.618485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.618485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.917833 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -171.047 Base-Backbone interact. energy: 0.226 local terms energy: -157.060818 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -572.659327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.925797 (E_RNA) where: Base-Base interactions energy: -414.595 where: short stacking energy: -159.769 Base-Backbone interact. energy: -1.523 local terms energy: -156.807660 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -582.656252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.656252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.957105 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.003 local terms energy: -157.225684 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -512.107811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.107811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.298996 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -138.681 Base-Backbone interact. energy: 3.349 local terms energy: -122.573999 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -509.813584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.813584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.786031 (E_RNA) where: Base-Base interactions energy: -374.204 where: short stacking energy: -142.783 Base-Backbone interact. energy: -0.094 local terms energy: -137.364942 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -526.806273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.806273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.568100 (E_RNA) where: Base-Base interactions energy: -377.276 where: short stacking energy: -141.201 Base-Backbone interact. energy: 1.168 local terms energy: -151.459522 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -472.009471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.009471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.111196 (E_RNA) where: Base-Base interactions energy: -354.461 where: short stacking energy: -136.029 Base-Backbone interact. energy: 0.827 local terms energy: -121.476819 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -502.626176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.626176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693412 (E_RNA) where: Base-Base interactions energy: -373.489 where: short stacking energy: -127.860 Base-Backbone interact. energy: 0.158 local terms energy: -130.362628 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -613.655132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.655132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.029452 (E_RNA) where: Base-Base interactions energy: -431.281 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.001 local terms energy: -182.747664 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -603.328767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.328767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.489834 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.001 local terms energy: -163.394346 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.805 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -598.596614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.596614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.863573 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.001 local terms energy: -160.277503 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.554 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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -586.105800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.105800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.365852 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -164.161 Base-Backbone interact. energy: 0.064 local terms energy: -161.481960 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -47.874 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -564.915206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298043 (E_RNA) where: Base-Base interactions energy: -418.584 where: short stacking energy: -156.378 Base-Backbone interact. energy: 0.516 local terms energy: -147.230565 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -518.656647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.656647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.837215 (E_RNA) where: Base-Base interactions energy: -391.278 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.079 local terms energy: -129.100176 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -532.034358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.034358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.314583 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -146.634 Base-Backbone interact. energy: 0.602 local terms energy: -137.024066 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -38.496 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: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -509.674411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.674411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.254359 (E_RNA) where: Base-Base interactions energy: -371.450 where: short stacking energy: -137.948 Base-Backbone interact. energy: 4.856 local terms energy: -145.661133 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -460.463423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.463423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.098393 (E_RNA) where: Base-Base interactions energy: -349.002 where: short stacking energy: -128.623 Base-Backbone interact. energy: -0.447 local terms energy: -113.649766 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -503.902560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.902560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.655506 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -137.574 Base-Backbone interact. energy: 3.980 local terms energy: -127.477536 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -618.186518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.186518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.318271 (E_RNA) where: Base-Base interactions energy: -447.381 where: short stacking energy: -175.538 Base-Backbone interact. energy: -0.010 local terms energy: -170.927476 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -604.374683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.374683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.508630 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.001 local terms energy: -164.203479 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -52.484 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: 110 Temperature: 1.000000 Total energy: -592.585560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.666175 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.012 local terms energy: -150.294408 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.316 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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -592.247874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.247874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.403770 (E_RNA) where: Base-Base interactions energy: -434.555 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.166 local terms energy: -157.682727 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -556.967923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.967923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153450 (E_RNA) where: Base-Base interactions energy: -401.684 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.213 local terms energy: -155.256165 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -43.592 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: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -504.713823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.713823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.046169 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -139.063 Base-Backbone interact. energy: -0.027 local terms energy: -132.168899 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 1.332 (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: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -511.018307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.018307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.939681 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -140.691 Base-Backbone interact. energy: 2.085 local terms energy: -138.729943 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -505.142749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.142749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.599503 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -142.017 Base-Backbone interact. energy: 0.167 local terms energy: -117.738270 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -513.038323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.038323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273122 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -144.918 Base-Backbone interact. energy: 0.349 local terms energy: -134.369575 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -462.882912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.882912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.998050 (E_RNA) where: Base-Base interactions energy: -349.407 where: short stacking energy: -129.207 Base-Backbone interact. energy: 4.636 local terms energy: -123.226939 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -612.721015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.721015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.753707 (E_RNA) where: Base-Base interactions energy: -455.379 where: short stacking energy: -177.329 Base-Backbone interact. energy: -0.001 local terms energy: -157.373203 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -51.535 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -605.025607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.025607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351156 (E_RNA) where: Base-Base interactions energy: -437.636 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.214 local terms energy: -167.500772 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -51.853 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -600.954701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.954701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322905 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.214 local terms energy: -157.705415 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -50.583 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: 111 Temperature: 1.050000 Total energy: -584.273325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.273325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.374536 (E_RNA) where: Base-Base interactions energy: -429.733 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.010 local terms energy: -154.631462 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.269 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: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -560.628168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.848599 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.304 local terms energy: -146.239525 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -47.057 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: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -528.927413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.927413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986002 (E_RNA) where: Base-Base interactions energy: -381.566 where: short stacking energy: -145.243 Base-Backbone interact. energy: 1.897 local terms energy: -150.316577 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -500.499776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.499776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.807669 (E_RNA) where: Base-Base interactions energy: -365.992 where: short stacking energy: -138.205 Base-Backbone interact. energy: 2.093 local terms energy: -138.908261 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -515.427392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.427392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.189601 (E_RNA) where: Base-Base interactions energy: -376.203 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.584 local terms energy: -140.402666 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -507.189181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.189181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623646 (E_RNA) where: Base-Base interactions energy: -388.229 where: short stacking energy: -145.723 Base-Backbone interact. energy: 1.260 local terms energy: -121.653807 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -449.948794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.948794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.367371 (E_RNA) where: Base-Base interactions energy: -328.716 where: short stacking energy: -123.653 Base-Backbone interact. energy: 1.319 local terms energy: -130.969911 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -37.040 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -613.791616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.791616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.962523 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.002 local terms energy: -174.542342 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -591.885437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.885437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.229299 (E_RNA) where: Base-Base interactions energy: -444.912 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.002 local terms energy: -147.315573 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -596.677330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.677330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.002461 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.048 local terms energy: -164.357457 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -582.528878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.528878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.881080 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.002 local terms energy: -152.892473 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.703 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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -558.385585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.385585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.995041 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.162 local terms energy: -142.074295 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -525.887601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.031543 (E_RNA) where: Base-Base interactions energy: -392.906 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.558 local terms energy: -133.567354 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -533.166860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.166860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.931933 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -149.974 Base-Backbone interact. energy: 0.514 local terms energy: -133.107539 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -39.213 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -487.798590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.798590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.269058 (E_RNA) where: Base-Base interactions energy: -366.951 where: short stacking energy: -139.542 Base-Backbone interact. energy: 2.627 local terms energy: -125.945364 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 2.470 (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: 112 Temperature: 1.300000 Total energy: -483.963929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.963929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.046401 (E_RNA) where: Base-Base interactions energy: -367.679 where: short stacking energy: -132.710 Base-Backbone interact. energy: 0.708 local terms energy: -118.075769 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -499.111216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.111216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.479773 (E_RNA) where: Base-Base interactions energy: -373.244 where: short stacking energy: -134.790 Base-Backbone interact. energy: -1.533 local terms energy: -124.703483 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -36.975 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -609.169153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.169153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.495673 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.005 local terms energy: -171.432837 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.026 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -603.050806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.050806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.614479 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -173.188 Base-Backbone interact. energy: -0.294 local terms energy: -156.673415 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -591.915854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.915854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.427696 (E_RNA) where: Base-Base interactions energy: -441.054 where: short stacking energy: -173.426 Base-Backbone interact. energy: -0.001 local terms energy: -151.372612 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -48.651 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: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -562.141610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.752811 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.898 local terms energy: -144.879122 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -41.362 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: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -588.556469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.882692 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.123 local terms energy: -158.642401 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -526.827055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.827055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.917263 (E_RNA) where: Base-Base interactions energy: -386.629 where: short stacking energy: -148.980 Base-Backbone interact. energy: 4.247 local terms energy: -145.535522 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -530.409434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.409434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.258615 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -145.856 Base-Backbone interact. energy: 2.215 local terms energy: -134.969821 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -39.856 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -511.967736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.967736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.759072 (E_RNA) where: Base-Base interactions energy: -383.552 where: short stacking energy: -132.827 Base-Backbone interact. energy: 1.648 local terms energy: -130.854980 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -480.784689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.784689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.069407 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -126.799 Base-Backbone interact. energy: -0.422 local terms energy: -129.102672 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -37.904 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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -499.922483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.922483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.254504 (E_RNA) where: Base-Base interactions energy: -386.751 where: short stacking energy: -140.042 Base-Backbone interact. energy: -0.222 local terms energy: -113.901267 where: bonds (distance) C4'-P energy: -11.643 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -604.876733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.876733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076528 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.000 local terms energy: -167.623992 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -608.462090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.462090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.603518 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.123 local terms energy: -169.316648 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -590.035151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.035151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083175 (E_RNA) where: Base-Base interactions energy: -436.465 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.005 local terms energy: -153.613408 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -563.619901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.619901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879771 (E_RNA) where: Base-Base interactions energy: -420.409 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.302 local terms energy: -143.168805 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -539.970656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.970656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.537917 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.757 local terms energy: -130.351692 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -580.593509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.593509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.784808 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.003 local terms energy: -155.201044 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -532.028255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.028255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.387105 (E_RNA) where: Base-Base interactions energy: -401.782 where: short stacking energy: -146.218 Base-Backbone interact. energy: 2.100 local terms energy: -132.705760 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -502.430814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.430814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.404434 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -139.177 Base-Backbone interact. energy: -0.231 local terms energy: -131.441916 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -39.414 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -512.604713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.604713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.235530 (E_RNA) where: Base-Base interactions energy: -380.915 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.437 local terms energy: -132.167714 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -468.334386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.334386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.076767 (E_RNA) where: Base-Base interactions energy: -348.841 where: short stacking energy: -125.752 Base-Backbone interact. energy: -0.067 local terms energy: -125.169576 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 5.742 (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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -613.006179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.006179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.055519 (E_RNA) where: Base-Base interactions energy: -449.268 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.000 local terms energy: -163.787361 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -595.587819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.587819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.932047 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.001 local terms energy: -160.203897 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -602.795560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.795560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950411 (E_RNA) where: Base-Base interactions energy: -441.306 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.005 local terms energy: -161.640006 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.644 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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -536.566000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007090 (E_RNA) where: Base-Base interactions energy: -404.159 where: short stacking energy: -144.749 Base-Backbone interact. energy: 1.465 local terms energy: -134.312789 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -570.666949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.666949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008047 (E_RNA) where: Base-Base interactions energy: -424.196 where: short stacking energy: -161.995 Base-Backbone interact. energy: -1.083 local terms energy: -145.728875 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -580.913305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.913305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.362104 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.004 local terms energy: -158.914010 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -510.310539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.310539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.692525 (E_RNA) where: Base-Base interactions energy: -375.031 where: short stacking energy: -141.301 Base-Backbone interact. energy: 4.088 local terms energy: -144.749620 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 5.382 (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: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -507.108760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.108760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.826763 (E_RNA) where: Base-Base interactions energy: -382.465 where: short stacking energy: -140.615 Base-Backbone interact. energy: 1.460 local terms energy: -126.821642 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -494.551621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.551621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.664344 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -141.203 Base-Backbone interact. energy: 0.798 local terms energy: -118.106740 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -486.001592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.001592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.341062 (E_RNA) where: Base-Base interactions energy: -361.938 where: short stacking energy: -133.959 Base-Backbone interact. energy: -0.452 local terms energy: -125.950664 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 2.339 (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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -613.568599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.568599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.677113 (E_RNA) where: Base-Base interactions energy: -446.518 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.001 local terms energy: -167.157837 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.663 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: 116 Temperature: 0.950000 Total energy: -597.317479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.317479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666988 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.002 local terms energy: -163.578225 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.644 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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -595.472701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.472701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576650 (E_RNA) where: Base-Base interactions energy: -442.422 where: short stacking energy: -171.139 Base-Backbone interact. energy: -0.009 local terms energy: -153.145786 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -542.138336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.138336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.540685 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.511 local terms energy: -144.947662 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -597.742943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.742943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.024721 (E_RNA) where: Base-Base interactions energy: -437.494 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.005 local terms energy: -160.526016 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -51.356 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -560.585608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.948873 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.369 local terms energy: -147.133758 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -44.728 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: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -515.350976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.350976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.806031 (E_RNA) where: Base-Base interactions energy: -380.056 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.141 local terms energy: -136.608795 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -515.831272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.831272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602595 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -152.507 Base-Backbone interact. energy: 2.364 local terms energy: -120.198339 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -499.772226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.772226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.211696 (E_RNA) where: Base-Base interactions energy: -368.317 where: short stacking energy: -144.484 Base-Backbone interact. energy: -0.470 local terms energy: -134.425179 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -42.899 Dist. restrs. and SS energy: 3.439 (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: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -485.560738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.560738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.053701 (E_RNA) where: Base-Base interactions energy: -356.053 where: short stacking energy: -128.587 Base-Backbone interact. energy: -1.471 local terms energy: -130.529387 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -605.983481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.983481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.245685 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.001 local terms energy: -165.204274 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -598.752438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337518 (E_RNA) where: Base-Base interactions energy: -431.469 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.238 local terms energy: -167.629915 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -50.348 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -604.111599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.111599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.160917 (E_RNA) where: Base-Base interactions energy: -452.144 where: short stacking energy: -174.855 Base-Backbone interact. energy: -0.001 local terms energy: -152.016022 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -51.254 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: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -589.533122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.533122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.937272 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.004 local terms energy: -154.803608 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -550.838983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.838983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.356937 (E_RNA) where: Base-Base interactions energy: -404.035 where: short stacking energy: -154.497 Base-Backbone interact. energy: 0.567 local terms energy: -147.889289 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -40.391 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -550.115835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.115835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.371939 (E_RNA) where: Base-Base interactions energy: -413.572 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.287 local terms energy: -136.513306 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -496.868932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.182668 (E_RNA) where: Base-Base interactions energy: -368.339 where: short stacking energy: -138.667 Base-Backbone interact. energy: -0.013 local terms energy: -130.831353 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -506.612542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.612542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.596804 (E_RNA) where: Base-Base interactions energy: -375.973 where: short stacking energy: -136.114 Base-Backbone interact. energy: -0.517 local terms energy: -131.106728 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -496.000191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.000191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521120 (E_RNA) where: Base-Base interactions energy: -361.741 where: short stacking energy: -137.115 Base-Backbone interact. energy: -0.031 local terms energy: -136.749340 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -492.717363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.717363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.562549 (E_RNA) where: Base-Base interactions energy: -372.692 where: short stacking energy: -133.203 Base-Backbone interact. energy: 4.946 local terms energy: -126.816731 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -603.042221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.042221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.123769 (E_RNA) where: Base-Base interactions energy: -445.849 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.004 local terms energy: -157.270852 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -49.274 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -602.367480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.367480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.560767 (E_RNA) where: Base-Base interactions energy: -436.230 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.006 local terms energy: -166.323855 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -609.958079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.958079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032166 (E_RNA) where: Base-Base interactions energy: -445.819 where: short stacking energy: -176.026 Base-Backbone interact. energy: -0.281 local terms energy: -163.932333 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -595.206656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.206656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454764 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.576 local terms energy: -166.611997 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -561.954911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.954911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.058651 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.137 local terms energy: -142.069657 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -47.884 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -529.737259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.108505 (E_RNA) where: Base-Base interactions energy: -395.568 where: short stacking energy: -143.802 Base-Backbone interact. energy: -0.418 local terms energy: -134.121950 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -516.640021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.305171 (E_RNA) where: Base-Base interactions energy: -379.257 where: short stacking energy: -136.169 Base-Backbone interact. energy: 1.092 local terms energy: -139.140193 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -506.472126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.472126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.896979 (E_RNA) where: Base-Base interactions energy: -378.362 where: short stacking energy: -143.823 Base-Backbone interact. energy: 3.823 local terms energy: -134.358529 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -502.164957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.164957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.139491 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.387 local terms energy: -125.234126 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -39.333 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: 118 Temperature: 1.350000 Total energy: -510.872208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.872208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.251410 (E_RNA) where: Base-Base interactions energy: -382.627 where: short stacking energy: -145.374 Base-Backbone interact. energy: 0.362 local terms energy: -131.987141 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -600.860070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.415332 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.177 local terms energy: -158.441795 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.062 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: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -611.864305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.125174 (E_RNA) where: Base-Base interactions energy: -440.162 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.001 local terms energy: -171.962248 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -51.691 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -592.784075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.784075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975494 (E_RNA) where: Base-Base interactions energy: -436.525 where: short stacking energy: -171.901 Base-Backbone interact. energy: 0.807 local terms energy: -157.258184 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -592.834206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.834206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058252 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.004 local terms energy: -157.034489 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -556.776891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.809206 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.209 local terms energy: -141.511395 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -45.116 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: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -539.031493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.031493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.514303 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -142.710 Base-Backbone interact. energy: -0.495 local terms energy: -146.657450 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -519.789363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.789363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.857353 (E_RNA) where: Base-Base interactions energy: -380.898 where: short stacking energy: -132.404 Base-Backbone interact. energy: 2.656 local terms energy: -143.614822 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -509.079075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.079075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.510518 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.920 local terms energy: -120.790896 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -39.115 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -496.084433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.084433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.067130 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -128.364 Base-Backbone interact. energy: 0.649 local terms energy: -126.834383 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -502.272810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.272810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.981928 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -139.658 Base-Backbone interact. energy: 0.516 local terms energy: -128.076730 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -611.724823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.724823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.962191 (E_RNA) where: Base-Base interactions energy: -450.528 where: short stacking energy: -175.881 Base-Backbone interact. energy: -0.000 local terms energy: -161.433623 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -52.188 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -599.835344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.835344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201364 (E_RNA) where: Base-Base interactions energy: -437.990 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.211020 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -51.495 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: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -588.714457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.714457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.012232 (E_RNA) where: Base-Base interactions energy: -430.966 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.003 local terms energy: -158.043238 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -51.736 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: 120 Temperature: 1.050000 Total energy: -593.433615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.584294 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.001 local terms energy: -161.083558 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -533.587581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.587581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.657398 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -146.643 Base-Backbone interact. energy: 2.306 local terms energy: -140.519286 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -37.438 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: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -557.527798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.824323 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.778 local terms energy: -142.739789 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -46.529 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: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -526.803949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.803949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.043265 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.704 local terms energy: -121.389482 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -41.037 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -500.221390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.470146 (E_RNA) where: Base-Base interactions energy: -362.963 where: short stacking energy: -138.796 Base-Backbone interact. energy: 1.565 local terms energy: -140.072137 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -521.278977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.278977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.493495 (E_RNA) where: Base-Base interactions energy: -394.097 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.198 local terms energy: -127.198139 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -39.900 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: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -506.839736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.839736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.751155 (E_RNA) where: Base-Base interactions energy: -374.162 where: short stacking energy: -133.320 Base-Backbone interact. energy: 1.118 local terms energy: -136.163976 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -606.751226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.751226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.961041 (E_RNA) where: Base-Base interactions energy: -433.586 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.002 local terms energy: -173.373073 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.734 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: 121 Temperature: 0.950000 Total energy: -601.691754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.691754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.949874 (E_RNA) where: Base-Base interactions energy: -441.070 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.124 local terms energy: -160.756626 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.781 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: 121 Temperature: 1.000000 Total energy: -599.701519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.701519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.915136 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.411 local terms energy: -165.949578 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -555.712891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.712891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.136706 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -147.749 Base-Backbone interact. energy: 1.227 local terms energy: -156.781076 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -587.307867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.307867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.696496 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.001 local terms energy: -158.456974 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -555.670904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.949756 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.235 local terms energy: -144.515089 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -46.319 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: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -530.663384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.663384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.478425 (E_RNA) where: Base-Base interactions energy: -390.468 where: short stacking energy: -144.923 Base-Backbone interact. energy: 0.154 local terms energy: -141.163536 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -532.778146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.778146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.314263 (E_RNA) where: Base-Base interactions energy: -404.192 where: short stacking energy: -148.487 Base-Backbone interact. energy: 0.349 local terms energy: -129.470995 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -40.797 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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -489.759420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.759420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.584899 (E_RNA) where: Base-Base interactions energy: -368.630 where: short stacking energy: -132.805 Base-Backbone interact. energy: -0.589 local terms energy: -122.365617 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -35.256 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -504.448201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.448201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.855252 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -138.822 Base-Backbone interact. energy: 1.933 local terms energy: -121.002309 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -619.430222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.430222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.624022 (E_RNA) where: Base-Base interactions energy: -454.322 where: short stacking energy: -176.694 Base-Backbone interact. energy: -0.001 local terms energy: -165.301523 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.111 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: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -606.800850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.800850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.310418 (E_RNA) where: Base-Base interactions energy: -437.699 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.002 local terms energy: -169.609122 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -595.769746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.769746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.201398 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.000 local terms energy: -167.318291 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -554.324021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921362 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.805 local terms energy: -146.831687 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -588.953556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.953556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.219069 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.001 local terms energy: -149.974281 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -50.781 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -560.998262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.998262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.211284 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -157.999 Base-Backbone interact. energy: -1.023 local terms energy: -147.161435 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -534.211740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.211740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.872515 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.031 local terms energy: -143.080939 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -518.780572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.780572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.406294 (E_RNA) where: Base-Base interactions energy: -375.986 where: short stacking energy: -141.239 Base-Backbone interact. energy: 0.600 local terms energy: -144.019884 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -516.296179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.296179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.052774 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.155 local terms energy: -121.962143 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -476.513396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.513396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.883799 (E_RNA) where: Base-Base interactions energy: -359.463 where: short stacking energy: -131.412 Base-Backbone interact. energy: -1.117 local terms energy: -119.303855 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -608.163256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.163256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.347586 (E_RNA) where: Base-Base interactions energy: -438.868 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.003 local terms energy: -169.477061 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -602.028024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222625 (E_RNA) where: Base-Base interactions energy: -435.409 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.002 local terms energy: -166.812034 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -585.191687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.191687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.266481 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.002 local terms energy: -152.986580 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -590.199584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343524 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.002 local terms energy: -157.916644 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.463 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: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -545.764080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.025267 (E_RNA) where: Base-Base interactions energy: -405.204 where: short stacking energy: -141.157 Base-Backbone interact. energy: 0.193 local terms energy: -141.014274 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -41.213 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -555.443220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.443220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.795135 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.038 local terms energy: -137.102859 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -46.981 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: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -535.809768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.809768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.444254 (E_RNA) where: Base-Base interactions energy: -401.520 where: short stacking energy: -147.787 Base-Backbone interact. energy: -0.020 local terms energy: -134.904350 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -39.362 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: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -516.780384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.780384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.608647 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -146.134 Base-Backbone interact. energy: 2.130 local terms energy: -130.253994 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.058 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -499.425984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.425984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.768214 (E_RNA) where: Base-Base interactions energy: -371.066 where: short stacking energy: -135.094 Base-Backbone interact. energy: 5.174 local terms energy: -134.876289 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -38.363 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -503.122052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.122052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.026002 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.007 local terms energy: -111.564668 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -613.338315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.338315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.572528 (E_RNA) where: Base-Base interactions energy: -438.405 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.000 local terms energy: -175.167081 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -603.116600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.116600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332997 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -172.425 Base-Backbone interact. energy: -0.005 local terms energy: -162.032354 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -599.641821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.913518 (E_RNA) where: Base-Base interactions energy: -442.630 where: short stacking energy: -173.093 Base-Backbone interact. energy: -0.068 local terms energy: -157.253942 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -582.393896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.393896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603866 (E_RNA) where: Base-Base interactions energy: -427.996 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.006 local terms energy: -154.602204 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -49.303 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: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -545.271357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.271357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.469005 (E_RNA) where: Base-Base interactions energy: -408.090 where: short stacking energy: -153.790 Base-Backbone interact. energy: 2.410 local terms energy: -139.789553 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -40.512 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: 124 Temperature: 1.150000 Total energy: -565.985472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.985472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.346210 (E_RNA) where: Base-Base interactions energy: -417.949 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.672 local terms energy: -147.724664 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -557.413701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.413701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847475 (E_RNA) where: Base-Base interactions energy: -401.996 where: short stacking energy: -152.961 Base-Backbone interact. energy: 0.170 local terms energy: -156.021816 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -515.867367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.867367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.496115 (E_RNA) where: Base-Base interactions energy: -389.729 where: short stacking energy: -141.282 Base-Backbone interact. energy: -0.090 local terms energy: -126.676511 where: bonds (distance) C4'-P energy: -5.659 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -488.873644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.873644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599106 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -138.901 Base-Backbone interact. energy: 1.741 local terms energy: -103.457620 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -482.061142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.061142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.831418 (E_RNA) where: Base-Base interactions energy: -367.501 where: short stacking energy: -129.029 Base-Backbone interact. energy: 0.287 local terms energy: -116.618210 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -619.405690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.405690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.589757 (E_RNA) where: Base-Base interactions energy: -443.848 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.006 local terms energy: -175.735657 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.979 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: 125 Temperature: 0.950000 Total energy: -597.755760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157271 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.001 local terms energy: -159.296965 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -591.833987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.833987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.028235 (E_RNA) where: Base-Base interactions energy: -435.379 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.414 local terms energy: -156.325389 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -576.293456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353416 (E_RNA) where: Base-Base interactions energy: -427.930 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.089 local terms energy: -148.334218 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -525.438418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.438418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.122946 (E_RNA) where: Base-Base interactions energy: -388.504 where: short stacking energy: -142.460 Base-Backbone interact. energy: -1.075 local terms energy: -136.543657 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -552.494271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.111437 (E_RNA) where: Base-Base interactions energy: -411.798 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.131 local terms energy: -141.182320 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -47.311 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: 7, replica: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -554.630908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.630908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.762762 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.062 local terms energy: -132.430365 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -510.938071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.938071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.857767 (E_RNA) where: Base-Base interactions energy: -384.228 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.190 local terms energy: -127.439730 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -38.038 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: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -499.407016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.407016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.564664 (E_RNA) where: Base-Base interactions energy: -368.626 where: short stacking energy: -139.548 Base-Backbone interact. energy: -1.640 local terms energy: -130.298694 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -505.090279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.090279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.448493 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -140.553 Base-Backbone interact. energy: 1.737 local terms energy: -128.986948 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -604.725472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.725472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.871856 (E_RNA) where: Base-Base interactions energy: -448.150 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.002 local terms energy: -156.719131 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -49.702 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: 126 Temperature: 0.950000 Total energy: -611.631407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.631407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.933696 (E_RNA) where: Base-Base interactions energy: -451.922 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.122 local terms energy: -159.889143 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -601.233687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.233687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.553191 (E_RNA) where: Base-Base interactions energy: -438.536 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.000 local terms energy: -163.016902 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -50.465 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: 126 Temperature: 1.050000 Total energy: -576.389305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.389305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594437 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.035 local terms energy: -148.506451 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -575.881037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.881037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.070844 (E_RNA) where: Base-Base interactions energy: -415.416 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.106 local terms energy: -160.548775 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -44.696 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -533.779259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.779259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.270167 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -148.292 Base-Backbone interact. energy: -1.149 local terms energy: -141.664220 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -565.788288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.788288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040586 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.020 local terms energy: -143.252989 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -46.916 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -501.509857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.509857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.415519 (E_RNA) where: Base-Base interactions energy: -370.435 where: short stacking energy: -142.359 Base-Backbone interact. energy: -1.679 local terms energy: -133.301685 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -512.163541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.163541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.942276 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.111 local terms energy: -130.180268 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -490.799750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.799750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.553319 (E_RNA) where: Base-Base interactions energy: -364.319 where: short stacking energy: -140.726 Base-Backbone interact. energy: -1.838 local terms energy: -127.396582 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -616.906847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.906847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.314962 (E_RNA) where: Base-Base interactions energy: -449.377 where: short stacking energy: -177.538 Base-Backbone interact. energy: -0.041 local terms energy: -167.897023 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -51.694 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: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -603.577654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.577654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886419 (E_RNA) where: Base-Base interactions energy: -443.404 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.044 local terms energy: -160.438430 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -593.367712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.381651 (E_RNA) where: Base-Base interactions energy: -449.306 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.005 local terms energy: -144.070555 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.014 (S_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: -567.413574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.413574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.514253 (E_RNA) where: Base-Base interactions energy: -409.077 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.031 local terms energy: -160.283675 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -570.360531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.360531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.669378 (E_RNA) where: Base-Base interactions energy: -415.617 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.243 local terms energy: -154.809038 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -575.699484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.699484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207992 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.004 local terms energy: -152.906070 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.923 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -520.040436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.040436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.864840 (E_RNA) where: Base-Base interactions energy: -377.738 where: short stacking energy: -144.744 Base-Backbone interact. energy: -0.442 local terms energy: -142.685214 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -39.752 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -513.882306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.882306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.211350 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -144.032 Base-Backbone interact. energy: 2.948 local terms energy: -128.346409 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -40.014 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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -474.554651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.554651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.785930 (E_RNA) where: Base-Base interactions energy: -351.189 where: short stacking energy: -135.682 Base-Backbone interact. energy: 0.201 local terms energy: -127.798325 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -38.780 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: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -486.708186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.708186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.146198 (E_RNA) where: Base-Base interactions energy: -364.652 where: short stacking energy: -140.487 Base-Backbone interact. energy: 0.049 local terms energy: -123.543541 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -614.030937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.030937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.160848 (E_RNA) where: Base-Base interactions energy: -445.826 where: short stacking energy: -177.104 Base-Backbone interact. energy: -0.000 local terms energy: -168.334155 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -52.744 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: 128 Temperature: 0.950000 Total energy: -608.244518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.244518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489279 (E_RNA) where: Base-Base interactions energy: -444.303 where: short stacking energy: -176.383 Base-Backbone interact. energy: -0.123 local terms energy: -164.063227 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -593.332540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.332540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519989 (E_RNA) where: Base-Base interactions energy: -439.042 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.009 local terms energy: -154.468946 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -576.689747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.689747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.857961 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.454 local terms energy: -152.102705 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.168 (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: 128 Temperature: 1.100000 Total energy: -583.551270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.035600 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.003 local terms energy: -153.467217 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -568.488684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.488684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.848602 (E_RNA) where: Base-Base interactions energy: -416.521 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.048 local terms energy: -152.279428 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -535.224685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.224685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.761858 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.733 local terms energy: -146.430334 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -519.558708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.558708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.769458 (E_RNA) where: Base-Base interactions energy: -391.130 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.126 local terms energy: -128.514345 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -492.650597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.650597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.979574 (E_RNA) where: Base-Base interactions energy: -370.499 where: short stacking energy: -138.416 Base-Backbone interact. energy: 3.023 local terms energy: -128.504530 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -474.036417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.036417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.512100 (E_RNA) where: Base-Base interactions energy: -363.195 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.212 local terms energy: -113.105354 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -611.042765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.042765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.432714 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.005 local terms energy: -165.736376 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -51.993 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -594.821402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879155 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -170.311 Base-Backbone interact. energy: -0.000 local terms energy: -154.689169 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.456 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -601.640351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.640351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.074443 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.000 local terms energy: -158.116379 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.456 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: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -593.532483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.532483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954406 (E_RNA) where: Base-Base interactions energy: -440.155 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.019 local terms energy: -153.780634 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.797 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -571.762307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.762307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159167 (E_RNA) where: Base-Base interactions energy: -417.273 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.188 local terms energy: -154.698279 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -45.136 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -561.442120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.442120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672947 (E_RNA) where: Base-Base interactions energy: -409.584 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.004 local terms energy: -152.085032 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -520.035131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.035131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.520212 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -148.884 Base-Backbone interact. energy: 0.195 local terms energy: -123.914629 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -38.429 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -525.571537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.571537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.026529 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -153.759 Base-Backbone interact. energy: 0.411 local terms energy: -129.377859 where: bonds (distance) C4'-P energy: -11.121 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -473.342378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.342378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.718330 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -142.625 Base-Backbone interact. energy: 4.816 local terms energy: -123.649085 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -458.102940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.102940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.531238 (E_RNA) where: Base-Base interactions energy: -343.347 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.109 local terms energy: -119.075022 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 4.428 (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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -617.640666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.640666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.954341 (E_RNA) where: Base-Base interactions energy: -447.989 where: short stacking energy: -175.143 Base-Backbone interact. energy: -0.008 local terms energy: -169.957237 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -593.492151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.492151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.606056 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.001 local terms energy: -147.499537 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -596.808288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.808288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.928037 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.001 local terms energy: -160.991652 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -50.933 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -595.560150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678220 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.002 local terms energy: -166.680233 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -51.125 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: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -567.203103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.203103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701054 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.002 local terms energy: -138.895478 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -558.676829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.676829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978132 (E_RNA) where: Base-Base interactions energy: -409.945 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.009 local terms energy: -149.024171 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -45.144 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -531.374486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.374486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.720236 (E_RNA) where: Base-Base interactions energy: -388.991 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.612 local terms energy: -142.117327 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -41.059 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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -520.647508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.647508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.048508 (E_RNA) where: Base-Base interactions energy: -381.623 where: short stacking energy: -135.089 Base-Backbone interact. energy: 2.879 local terms energy: -142.304742 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -486.055745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.055745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.658605 (E_RNA) where: Base-Base interactions energy: -356.124 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.749 local terms energy: -129.785887 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -451.956615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.956615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.546891 (E_RNA) where: Base-Base interactions energy: -355.939 where: short stacking energy: -134.178 Base-Backbone interact. energy: 2.113 local terms energy: -105.720727 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 7.590 (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: 131 Temperature: 0.900000 Total energy: -607.535821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.535821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.730448 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.001 local terms energy: -168.857835 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -604.614787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.614787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923442 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.005 local terms energy: -164.334942 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -587.541279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.541279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.803112 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.002 local terms energy: -159.808862 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -593.225225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.510279 (E_RNA) where: Base-Base interactions energy: -435.196 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.001 local terms energy: -158.313538 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -569.215945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.215945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.642627 (E_RNA) where: Base-Base interactions energy: -413.804 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.002 local terms energy: -155.837457 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.454 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -577.397588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.397588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.112356 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.049 local terms energy: -156.429807 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -523.852547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.852547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.325486 (E_RNA) where: Base-Base interactions energy: -401.673 where: short stacking energy: -150.963 Base-Backbone interact. energy: 0.741 local terms energy: -123.393594 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -511.633450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.885234 (E_RNA) where: Base-Base interactions energy: -382.750 where: short stacking energy: -139.897 Base-Backbone interact. energy: 1.860 local terms energy: -130.995160 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -496.397970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.397970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.869583 (E_RNA) where: Base-Base interactions energy: -365.271 where: short stacking energy: -137.445 Base-Backbone interact. energy: -0.343 local terms energy: -132.255687 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -473.719279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.719279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.183118 (E_RNA) where: Base-Base interactions energy: -354.287 where: short stacking energy: -129.481 Base-Backbone interact. energy: 2.667 local terms energy: -124.562994 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 2.464 (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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -609.065991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.065991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.275640 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.001 local terms energy: -165.579618 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -596.423936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.054324 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.001 local terms energy: -166.681794 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -52.372 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: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -595.410373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.997189 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.001 local terms energy: -161.702722 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -48.625 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: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -587.030745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.030745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200357 (E_RNA) where: Base-Base interactions energy: -428.090 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.001 local terms energy: -159.108707 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -570.522803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.522803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.830272 (E_RNA) where: Base-Base interactions energy: -412.823 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.027 local terms energy: -157.980273 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.461 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -559.109101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.341470 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.008 local terms energy: -150.154190 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -531.171360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.171360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.444040 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.195 local terms energy: -133.066578 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -38.321 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: 132 Temperature: 1.250000 Total energy: -507.201534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.201534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.989064 (E_RNA) where: Base-Base interactions energy: -388.929 where: short stacking energy: -144.925 Base-Backbone interact. energy: -0.066 local terms energy: -118.993367 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -480.197243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.197243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.269973 (E_RNA) where: Base-Base interactions energy: -362.497 where: short stacking energy: -137.465 Base-Backbone interact. energy: 1.532 local terms energy: -123.304620 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 4.073 (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: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -491.353715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.353715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.688084 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.179 local terms energy: -123.976511 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -606.036812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.312959 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.007 local terms energy: -167.642745 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -50.259 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: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -604.937836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.937836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.942284 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.001 local terms energy: -160.780792 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -595.270789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677788 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.216 local terms energy: -162.807887 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -590.316779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430178 (E_RNA) where: Base-Base interactions energy: -429.706 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.001 local terms energy: -160.723205 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -572.697094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.697094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.900431 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.002 local terms energy: -142.335521 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -46.429 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: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -564.600030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.600030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722082 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.003 local terms energy: -147.713030 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -47.330 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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -533.119289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.119289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.656020 (E_RNA) where: Base-Base interactions energy: -392.598 where: short stacking energy: -146.474 Base-Backbone interact. energy: 1.041 local terms energy: -142.098966 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -486.165128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.165128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057123 (E_RNA) where: Base-Base interactions energy: -351.778 where: short stacking energy: -126.372 Base-Backbone interact. energy: 3.298 local terms energy: -140.577599 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -478.087486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.087486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.873340 (E_RNA) where: Base-Base interactions energy: -355.925 where: short stacking energy: -130.271 Base-Backbone interact. energy: 1.794 local terms energy: -125.742022 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. 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: -494.441017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.441017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206348 (E_RNA) where: Base-Base interactions energy: -372.565 where: short stacking energy: -134.145 Base-Backbone interact. energy: 0.565 local terms energy: -123.206328 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -36.535 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: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -599.967091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.967091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.062180 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.001 local terms energy: -157.108029 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.845 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: 134 Temperature: 0.950000 Total energy: -605.196052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.196052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358502 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.168 local terms energy: -163.660834 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.037 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -591.539742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.539742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.895952 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.001 local terms energy: -159.248420 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -592.949971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.949971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149759 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -170.611 Base-Backbone interact. energy: -0.010 local terms energy: -158.306973 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -52.592 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -590.044052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.044052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257025 (E_RNA) where: Base-Base interactions energy: -441.098 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.001 local terms energy: -150.833616 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -558.334669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.334669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267076 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.413 local terms energy: -140.589549 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -528.224866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.224866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.666005 (E_RNA) where: Base-Base interactions energy: -390.705 where: short stacking energy: -138.463 Base-Backbone interact. energy: 6.700 local terms energy: -144.661416 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -498.597359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.597359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.160343 (E_RNA) where: Base-Base interactions energy: -364.560 where: short stacking energy: -138.619 Base-Backbone interact. energy: 0.733 local terms energy: -137.333189 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -503.981142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.981142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.716547 (E_RNA) where: Base-Base interactions energy: -384.066 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.803 local terms energy: -119.847255 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -481.246038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.246038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.397755 (E_RNA) where: Base-Base interactions energy: -356.632 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.187 local terms energy: -128.578581 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -602.659445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.659445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.835100 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -171.470 Base-Backbone interact. energy: -0.002 local terms energy: -159.211457 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -599.019477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.019477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.272690 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.333 local terms energy: -164.154232 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -595.338963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.338963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.581335 (E_RNA) where: Base-Base interactions energy: -436.726 where: short stacking energy: -166.588 Base-Backbone interact. energy: 1.548 local terms energy: -160.403413 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.059 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: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -584.608756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642795 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.001 local terms energy: -156.158273 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -575.062791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.062791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.197862 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.002 local terms energy: -141.173199 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -538.203830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.203830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.078239 (E_RNA) where: Base-Base interactions energy: -405.922 where: short stacking energy: -151.268 Base-Backbone interact. energy: 0.255 local terms energy: -133.411837 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -554.036175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.036175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751595 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.004 local terms energy: -146.294574 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -521.951980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.951980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.001705 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -134.497 Base-Backbone interact. energy: 2.080 local terms energy: -136.800773 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -39.985 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -497.622890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.622890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.055871 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -139.548 Base-Backbone interact. energy: 0.620 local terms energy: -122.749750 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 1.433 (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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -486.431866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.431866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.607873 (E_RNA) where: Base-Base interactions energy: -364.372 where: short stacking energy: -139.259 Base-Backbone interact. energy: 1.163 local terms energy: -129.398505 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -603.284679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.284679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734473 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.006 local terms energy: -165.508045 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -52.071 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: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -602.560159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.560159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.663964 (E_RNA) where: Base-Base interactions energy: -439.548 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.046 local terms energy: -163.069795 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -592.598110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937612 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.003 local terms energy: -154.752911 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -588.901624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.270327 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.003 local terms energy: -150.692498 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -586.121806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.121806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.703469 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.007 local terms energy: -158.543469 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -541.120798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.120798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.422152 (E_RNA) where: Base-Base interactions energy: -397.473 where: short stacking energy: -154.427 Base-Backbone interact. energy: 0.862 local terms energy: -144.810645 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -561.028307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.028307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497118 (E_RNA) where: Base-Base interactions energy: -417.049 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.075 local terms energy: -144.373671 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.927 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: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -513.844599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.844599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.735311 (E_RNA) where: Base-Base interactions energy: -378.082 where: short stacking energy: -136.064 Base-Backbone interact. energy: 0.458 local terms energy: -138.111330 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -490.580748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.580748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.126224 (E_RNA) where: Base-Base interactions energy: -370.876 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.057 local terms energy: -121.192423 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -486.177500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.177500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.991881 (E_RNA) where: Base-Base interactions energy: -368.938 where: short stacking energy: -136.018 Base-Backbone interact. energy: 0.050 local terms energy: -118.103246 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -608.702557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.156446 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.001 local terms energy: -170.746253 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.513 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: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -613.497243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.497243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.638856 (E_RNA) where: Base-Base interactions energy: -447.015 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.005 local terms energy: -166.618513 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -597.232767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.530713 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.002 local terms energy: -162.998261 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.883 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -592.671426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.671426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941086 (E_RNA) where: Base-Base interactions energy: -429.618 where: short stacking energy: -161.968 Base-Backbone interact. energy: 0.474 local terms energy: -163.797068 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -573.923560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.923560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543413 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.003 local terms energy: -153.582428 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -571.487940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.837189 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.289 local terms energy: -151.679744 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -48.798 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -521.709630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.709630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.313512 (E_RNA) where: Base-Base interactions energy: -379.842 where: short stacking energy: -136.921 Base-Backbone interact. energy: 1.920 local terms energy: -144.392409 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -37.146 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -451.260312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.260312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.777865 (E_RNA) where: Base-Base interactions energy: -330.903 where: short stacking energy: -122.525 Base-Backbone interact. energy: 0.059 local terms energy: -125.933849 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -492.628491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.628491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.568341 (E_RNA) where: Base-Base interactions energy: -365.124 where: short stacking energy: -131.492 Base-Backbone interact. energy: -0.136 local terms energy: -128.307432 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -486.798992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.798992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.350074 (E_RNA) where: Base-Base interactions energy: -357.786 where: short stacking energy: -134.641 Base-Backbone interact. energy: 1.208 local terms energy: -134.772577 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 4.551 (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: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -610.641130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.641130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.761770 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.007 local terms energy: -172.125416 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -52.364 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -601.227022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.227022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457260 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.063 local terms energy: -167.915409 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.753 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: 138 Temperature: 1.000000 Total energy: -605.982908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.982908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191909 (E_RNA) where: Base-Base interactions energy: -435.862 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.012 local terms energy: -170.318075 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -578.523748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.523748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.893469 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -162.115 Base-Backbone interact. energy: -0.009 local terms energy: -149.473810 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -47.634 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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -580.298876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.298876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.593758 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.009 local terms energy: -158.957510 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -50.208 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: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -572.582346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.757343 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.006 local terms energy: -144.446125 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -541.862280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.862280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.075583 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -136.194 Base-Backbone interact. energy: 0.276 local terms energy: -144.714061 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -463.951315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.951315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.404460 (E_RNA) where: Base-Base interactions energy: -344.880 where: short stacking energy: -131.918 Base-Backbone interact. energy: -1.075 local terms energy: -123.449027 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -39.695 Dist. restrs. and SS energy: 5.453 (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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -503.759827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.759827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.873404 (E_RNA) where: Base-Base interactions energy: -362.405 where: short stacking energy: -135.592 Base-Backbone interact. energy: -0.244 local terms energy: -142.224337 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.104 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: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -491.729295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.729295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.414188 (E_RNA) where: Base-Base interactions energy: -372.965 where: short stacking energy: -135.078 Base-Backbone interact. energy: -0.088 local terms energy: -119.361690 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -611.430113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.430113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.687002 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.018 local terms energy: -169.034208 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -602.575540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.575540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.759031 (E_RNA) where: Base-Base interactions energy: -440.481 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.290 local terms energy: -161.987758 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -605.234728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.234728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.401778 (E_RNA) where: Base-Base interactions energy: -440.484 where: short stacking energy: -166.580 Base-Backbone interact. energy: -0.002 local terms energy: -164.916259 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -49.534 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: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -583.764329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.764329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999867 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.282 local terms energy: -149.606928 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -578.918599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.918599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.237425 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.001 local terms energy: -153.617322 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.230 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -579.987205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.987205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.090858 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.002 local terms energy: -152.825261 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -46.449 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -512.203909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.203909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.408145 (E_RNA) where: Base-Base interactions energy: -372.441 where: short stacking energy: -141.998 Base-Backbone interact. energy: 0.656 local terms energy: -143.240870 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -526.302797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.302797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.179461 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -148.225 Base-Backbone interact. energy: 0.252 local terms energy: -131.558719 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -39.627 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -446.285880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.285880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.006074 (E_RNA) where: Base-Base interactions energy: -321.743 where: short stacking energy: -122.227 Base-Backbone interact. energy: -0.391 local terms energy: -132.871678 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 8.720 (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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -496.133239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.133239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.410862 (E_RNA) where: Base-Base interactions energy: -364.960 where: short stacking energy: -138.246 Base-Backbone interact. energy: 0.128 local terms energy: -132.578921 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -42.329 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: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -613.273546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.273546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.713894 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -174.373 Base-Backbone interact. energy: -0.001 local terms energy: -168.982435 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -600.643548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749667 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.157 local terms energy: -166.636854 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -52.009 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: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -596.104328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274201 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.001 local terms energy: -166.773141 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -598.511233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.511233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726876 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.000 local terms energy: -168.230963 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -583.716383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.716383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.887292 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.003 local terms energy: -154.904955 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.753 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -581.833615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.833615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.167438 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.009 local terms energy: -151.063058 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -526.660266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.660266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.825126 (E_RNA) where: Base-Base interactions energy: -390.376 where: short stacking energy: -152.268 Base-Backbone interact. energy: 1.860 local terms energy: -139.309707 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -40.893 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -505.720440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.720440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.266304 (E_RNA) where: Base-Base interactions energy: -373.111 where: short stacking energy: -141.794 Base-Backbone interact. energy: 0.180 local terms energy: -133.335179 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -39.591 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -500.105037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.105037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.525650 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.766 local terms energy: -127.503232 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -477.860844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.860844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.941244 (E_RNA) where: Base-Base interactions energy: -366.410 where: short stacking energy: -140.575 Base-Backbone interact. energy: 2.507 local terms energy: -119.038277 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -615.966397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.966397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229589 (E_RNA) where: Base-Base interactions energy: -451.759 where: short stacking energy: -175.182 Base-Backbone interact. energy: -0.004 local terms energy: -164.467004 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -51.231 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: 141 Temperature: 0.950000 Total energy: -600.896168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.896168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.097439 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.003 local terms energy: -164.167008 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.127 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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -602.312827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.312827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.529904 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.001 local terms energy: -165.777101 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -48.551 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -591.934523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.934523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185733 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.007 local terms energy: -156.856301 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -583.033213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.033213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.215055 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.240 local terms energy: -153.591601 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -574.811808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.811808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.166374 (E_RNA) where: Base-Base interactions energy: -410.278 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.001 local terms energy: -164.887210 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -528.858987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.858987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.355985 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -149.237 Base-Backbone interact. energy: 6.653 local terms energy: -132.243592 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -40.623 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: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -513.008521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.008521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.395769 (E_RNA) where: Base-Base interactions energy: -378.413 where: short stacking energy: -142.430 Base-Backbone interact. energy: -0.500 local terms energy: -135.482174 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -507.436632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.436632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.151757 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -139.009 Base-Backbone interact. energy: 2.591 local terms energy: -128.768714 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -38.759 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -545.700917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.700917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.100362 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.001 local terms energy: -135.734317 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.845 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: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -603.598003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.598003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082572 (E_RNA) where: Base-Base interactions energy: -438.480 where: short stacking energy: -172.541 Base-Backbone interact. energy: -0.245 local terms energy: -165.357638 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -598.531513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.531513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582292 (E_RNA) where: Base-Base interactions energy: -443.355 where: short stacking energy: -174.142 Base-Backbone interact. energy: -0.009 local terms energy: -155.218126 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -49.892 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -599.948683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.123685 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.004 local terms energy: -158.619737 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -596.016039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.016039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.308911 (E_RNA) where: Base-Base interactions energy: -438.896 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.156 local terms energy: -157.256978 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -581.974554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.974554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.544011 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.005 local terms energy: -150.959284 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -571.708470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.708470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.262949 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -163.250 Base-Backbone interact. energy: -1.004 local terms energy: -144.823447 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.882 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -533.493253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.493253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371573 (E_RNA) where: Base-Base interactions energy: -392.234 where: short stacking energy: -150.050 Base-Backbone interact. energy: -0.611 local terms energy: -141.526573 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -496.602614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.602614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.482129 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -133.467 Base-Backbone interact. energy: -0.112 local terms energy: -121.080836 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -564.926915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.926915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.279457 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.624 local terms energy: -150.690111 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.231 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: 142 Temperature: 1.350000 Total energy: -497.519941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.519941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.920167 (E_RNA) where: Base-Base interactions energy: -370.785 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.199 local terms energy: -126.936502 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -38.364 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: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -606.753757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.753757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979990 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.001 local terms energy: -171.658532 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -52.843 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: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -608.038649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.038649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.248028 (E_RNA) where: Base-Base interactions energy: -445.347 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.899661 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -50.417 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: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -609.007980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.007980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.260105 (E_RNA) where: Base-Base interactions energy: -447.405 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.001 local terms energy: -161.853782 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.962 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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -600.734125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.734125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083370 (E_RNA) where: Base-Base interactions energy: -444.356 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.239 local terms energy: -156.488638 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -49.924 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -588.462935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635795 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.239 local terms energy: -156.462084 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -531.892876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.892876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896910 (E_RNA) where: Base-Base interactions energy: -407.347 where: short stacking energy: -148.981 Base-Backbone interact. energy: 1.135 local terms energy: -126.685729 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -566.525343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.525343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.720144 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -156.358 Base-Backbone interact. energy: 1.457 local terms energy: -150.600336 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -568.618973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.033939 (E_RNA) where: Base-Base interactions energy: -428.973 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.001 local terms energy: -140.060470 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -47.805 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -508.689931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.689931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.021930 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -147.460 Base-Backbone interact. energy: 1.232 local terms energy: -131.085024 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -497.170169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.170169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.950100 (E_RNA) where: Base-Base interactions energy: -366.132 where: short stacking energy: -125.875 Base-Backbone interact. energy: 0.232 local terms energy: -132.049345 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -608.606393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.606393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918064 (E_RNA) where: Base-Base interactions energy: -444.795 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.011 local terms energy: -164.112429 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.044 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: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -606.238121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.238121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443931 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.000 local terms energy: -170.479169 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -595.632310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029208 (E_RNA) where: Base-Base interactions energy: -434.308 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.012 local terms energy: -161.709609 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -591.238747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.238747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367289 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.000 local terms energy: -158.258479 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -591.247064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.247064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686113 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.001 local terms energy: -155.127038 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -532.798565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.798565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.169539 (E_RNA) where: Base-Base interactions energy: -396.106 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.776 local terms energy: -136.287684 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -574.149636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.149636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470810 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.003 local terms energy: -157.110112 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -567.449851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.449851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464080 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -160.590 Base-Backbone interact. energy: -0.041 local terms energy: -152.680201 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -505.189375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.189375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.194105 (E_RNA) where: Base-Base interactions energy: -378.194 where: short stacking energy: -140.549 Base-Backbone interact. energy: 2.288 local terms energy: -133.288265 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -467.246301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.246301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.604420 (E_RNA) where: Base-Base interactions energy: -354.011 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.235 local terms energy: -118.358026 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 5.358 (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: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -612.966181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.966181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.249233 (E_RNA) where: Base-Base interactions energy: -450.583 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.129 local terms energy: -162.537808 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -601.572451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.572451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.688440 (E_RNA) where: Base-Base interactions energy: -430.755 where: short stacking energy: -164.543 Base-Backbone interact. energy: -0.001 local terms energy: -170.932374 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -51.405 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -595.015261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.248557 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.293 local terms energy: -152.720924 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -602.576125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.732841 (E_RNA) where: Base-Base interactions energy: -438.847 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.010 local terms energy: -163.876407 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.894 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: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -575.978988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135520 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.001 local terms energy: -151.952368 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.906 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -571.775164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.040043 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.241 local terms energy: -146.424893 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -529.839947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.839947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517066 (E_RNA) where: Base-Base interactions energy: -391.680 where: short stacking energy: -146.109 Base-Backbone interact. energy: 1.131 local terms energy: -139.967521 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -561.821503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.821503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.985833 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.002 local terms energy: -142.425136 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -500.308664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.308664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.058117 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -143.284 Base-Backbone interact. energy: 6.987 local terms energy: -123.496127 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -39.872 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -491.824720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.824720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.916833 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -140.981 Base-Backbone interact. energy: -0.133 local terms energy: -126.449571 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -617.343212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.343212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.565711 (E_RNA) where: Base-Base interactions energy: -448.573 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.002 local terms energy: -168.991415 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -597.253900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.253900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.639621 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -172.911 Base-Backbone interact. energy: -0.004 local terms energy: -156.023211 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -592.840359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149052 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -169.494 Base-Backbone interact. energy: -0.000 local terms energy: -156.231382 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.847 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -593.157798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698352 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.000 local terms energy: -163.637762 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -583.294962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925187 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.438 local terms energy: -149.062156 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -572.768356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.768356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159682 (E_RNA) where: Base-Base interactions energy: -425.117 where: short stacking energy: -163.249 Base-Backbone interact. energy: -0.008 local terms energy: -148.034379 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -567.586248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.586248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.670280 (E_RNA) where: Base-Base interactions energy: -418.987 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.001 local terms energy: -148.681815 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.928 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: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -529.946135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.946135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.377982 (E_RNA) where: Base-Base interactions energy: -392.862 where: short stacking energy: -145.776 Base-Backbone interact. energy: 0.006 local terms energy: -137.522650 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -499.012040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.012040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.295828 (E_RNA) where: Base-Base interactions energy: -367.798 where: short stacking energy: -127.787 Base-Backbone interact. energy: 1.443 local terms energy: -139.033430 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -488.971609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.971609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.973262 (E_RNA) where: Base-Base interactions energy: -367.537 where: short stacking energy: -131.828 Base-Backbone interact. energy: 0.690 local terms energy: -128.126838 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -604.519291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.519291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.609616 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.002 local terms energy: -163.200909 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -51.324 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: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -602.895420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.101236 (E_RNA) where: Base-Base interactions energy: -447.482 where: short stacking energy: -172.451 Base-Backbone interact. energy: -0.079 local terms energy: -155.540931 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.488 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: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -601.144790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.144790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656941 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.001 local terms energy: -169.203792 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -53.675 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -604.098466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.098466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.365423 (E_RNA) where: Base-Base interactions energy: -449.565 where: short stacking energy: -176.658 Base-Backbone interact. energy: -0.000 local terms energy: -154.800214 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -583.872791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191507 (E_RNA) where: Base-Base interactions energy: -426.057 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.001 local terms energy: -158.133337 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.585 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: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -583.145674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.145674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.613757 (E_RNA) where: Base-Base interactions energy: -423.441 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.003 local terms energy: -160.169253 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -50.528 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -572.941256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.941256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.227842 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.123 local terms energy: -145.914160 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -50.658 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: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -506.352471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.352471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.938584 (E_RNA) where: Base-Base interactions energy: -371.866 where: short stacking energy: -140.017 Base-Backbone interact. energy: -1.079 local terms energy: -134.992833 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -518.055025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.055025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.884076 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -156.832 Base-Backbone interact. energy: 0.680 local terms energy: -132.414403 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -489.000244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.000244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.577310 (E_RNA) where: Base-Base interactions energy: -359.887 where: short stacking energy: -137.831 Base-Backbone interact. energy: 4.151 local terms energy: -136.840863 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -606.406537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.406537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.529133 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.002 local terms energy: -163.535149 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -50.351 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: 148 Temperature: 0.950000 Total energy: -597.623339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.964325 (E_RNA) where: Base-Base interactions energy: -439.957 where: short stacking energy: -172.963 Base-Backbone interact. energy: -0.001 local terms energy: -158.005821 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -51.341 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: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -594.334078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.334078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528083 (E_RNA) where: Base-Base interactions energy: -433.748 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.001 local terms energy: -160.779580 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.660 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: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -590.164833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.164833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.344508 (E_RNA) where: Base-Base interactions energy: -426.598 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.084 local terms energy: -163.747573 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -591.968829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.968829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.238467 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.044 local terms energy: -160.352040 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -572.882612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.882612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302173 (E_RNA) where: Base-Base interactions energy: -417.682 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.042 local terms energy: -155.578412 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -568.745406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.745406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.985521 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.043 local terms energy: -138.949802 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -518.725282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.725282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.436841 (E_RNA) where: Base-Base interactions energy: -382.136 where: short stacking energy: -142.680 Base-Backbone interact. energy: 0.563 local terms energy: -137.863962 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -494.469995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.469995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.321260 (E_RNA) where: Base-Base interactions energy: -364.141 where: short stacking energy: -136.354 Base-Backbone interact. energy: -0.371 local terms energy: -138.808494 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 8.851 (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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -506.035974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.035974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.438572 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.101 local terms energy: -129.042440 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -39.545 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: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -606.515878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.515878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.700273 (E_RNA) where: Base-Base interactions energy: -445.359 where: short stacking energy: -174.204 Base-Backbone interact. energy: -0.001 local terms energy: -161.341015 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -50.053 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: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -603.536381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.536381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940856 (E_RNA) where: Base-Base interactions energy: -437.594 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.000 local terms energy: -166.346655 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -602.867574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.867574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044011 (E_RNA) where: Base-Base interactions energy: -445.630 where: short stacking energy: -175.880 Base-Backbone interact. energy: -0.001 local terms energy: -157.413016 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -51.761 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -585.004272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.004272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.510440 (E_RNA) where: Base-Base interactions energy: -424.232 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.001 local terms energy: -161.277276 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -598.012887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.012887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.317914 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.012 local terms energy: -160.923273 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -50.786 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -575.986735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.986735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216051 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.001 local terms energy: -150.431280 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -568.581500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176161 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.002 local terms energy: -143.495702 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -46.669 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: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -499.266849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.266849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.585945 (E_RNA) where: Base-Base interactions energy: -376.927 where: short stacking energy: -136.890 Base-Backbone interact. energy: 2.249 local terms energy: -128.907191 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -509.916032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.916032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.722591 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -138.711 Base-Backbone interact. energy: 4.045 local terms energy: -140.791530 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -484.617092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.617092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.981742 (E_RNA) where: Base-Base interactions energy: -371.916 where: short stacking energy: -129.820 Base-Backbone interact. energy: 5.225 local terms energy: -118.291447 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -37.275 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: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -608.996020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.996020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.142308 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.002 local terms energy: -171.098929 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -605.324241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.324241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.437700 (E_RNA) where: Base-Base interactions energy: -441.039 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.002 local terms energy: -164.396951 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.247 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: 150 Temperature: 1.000000 Total energy: -600.639136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.639136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.945338 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.003 local terms energy: -161.062116 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -50.982 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: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -588.916076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.916076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045896 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.008 local terms energy: -153.800278 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -584.722779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.722779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029999 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.001 local terms energy: -158.339410 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -49.793 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: 150 Temperature: 1.150000 Total energy: -581.550857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.550857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757909 (E_RNA) where: Base-Base interactions energy: -428.134 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.002 local terms energy: -153.675767 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -573.696520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801853 (E_RNA) where: Base-Base interactions energy: -426.043 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.001 local terms energy: -147.929901 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -503.536485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.536485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.763938 (E_RNA) where: Base-Base interactions energy: -373.269 where: short stacking energy: -135.915 Base-Backbone interact. energy: 0.549 local terms energy: -133.044549 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -514.707480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.707480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.963029 (E_RNA) where: Base-Base interactions energy: -377.455 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.366 local terms energy: -138.142133 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 1.256 (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: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -510.261623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.261623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.734647 (E_RNA) where: Base-Base interactions energy: -383.575 where: short stacking energy: -142.393 Base-Backbone interact. energy: 3.452 local terms energy: -130.611003 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -40.330 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: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -613.596262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.596262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.774106 (E_RNA) where: Base-Base interactions energy: -448.744 where: short stacking energy: -173.652 Base-Backbone interact. energy: 0.541 local terms energy: -165.571120 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -595.368314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649344 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.003 local terms energy: -160.858310 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.530 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: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -594.138063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.138063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.411170 (E_RNA) where: Base-Base interactions energy: -430.535 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.001 local terms energy: -163.875938 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -597.218393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.218393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.342122 (E_RNA) where: Base-Base interactions energy: -429.593 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.003 local terms energy: -167.746164 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -586.180755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.338574 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.281 local terms energy: -150.737355 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.799 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: 151 Temperature: 1.150000 Total energy: -571.013530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494038 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.002 local terms energy: -148.281540 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -572.582559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.582559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061850 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.577 local terms energy: -154.054235 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -505.847054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.847054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.400852 (E_RNA) where: Base-Base interactions energy: -358.618 where: short stacking energy: -130.695 Base-Backbone interact. energy: -0.909 local terms energy: -147.873489 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 1.554 (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: 151 Temperature: 1.300000 Total energy: -512.035399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.035399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.057663 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -140.311 Base-Backbone interact. energy: -1.396 local terms energy: -134.140213 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -495.924758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.924758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.566128 (E_RNA) where: Base-Base interactions energy: -363.669 where: short stacking energy: -133.789 Base-Backbone interact. energy: 1.086 local terms energy: -133.982684 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -38.734 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: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -596.886260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018751 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.001 local terms energy: -157.211917 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -602.907261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.907261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.198952 (E_RNA) where: Base-Base interactions energy: -440.678 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.013 local terms energy: -162.507322 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -603.873675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.873675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.159100 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.007 local terms energy: -165.482244 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -594.592155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.592155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.694818 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.001 local terms energy: -163.271802 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -48.961 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -582.727442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.727442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.225355 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.001 local terms energy: -156.845558 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -574.632379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.632379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.717155 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.004 local terms energy: -148.345793 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -16.113 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: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -557.913023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.913023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.397785 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.240 local terms energy: -140.987227 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -44.010 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -505.391433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.391433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.926678 (E_RNA) where: Base-Base interactions energy: -376.157 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.430 local terms energy: -129.339431 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -506.132065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.132065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.560824 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -135.986 Base-Backbone interact. energy: -0.900 local terms energy: -132.069942 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -484.828703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.828703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.489121 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -130.595 Base-Backbone interact. energy: 1.069 local terms energy: -128.955465 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -40.409 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -599.008526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.008526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304850 (E_RNA) where: Base-Base interactions energy: -443.785 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.289 local terms energy: -156.017798 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -608.407426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.407426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.936670 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.001 local terms energy: -167.636251 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.302 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: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -599.842074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.842074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.063955 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.001 local terms energy: -168.324212 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -593.651847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.651847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.722359 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.001 local terms energy: -151.629310 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.341 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: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -574.922787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.309038 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.047 local terms energy: -143.998340 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -568.991719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.390467 (E_RNA) where: Base-Base interactions energy: -412.824 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.004 local terms energy: -156.562147 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -49.889 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: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -564.113521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.113521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.005074 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.240 local terms energy: -154.973148 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -49.534 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: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -517.982109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.982109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.792246 (E_RNA) where: Base-Base interactions energy: -379.326 where: short stacking energy: -141.308 Base-Backbone interact. energy: 0.060 local terms energy: -139.526267 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -495.689259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.689259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.779336 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -142.083 Base-Backbone interact. energy: 1.020 local terms energy: -130.169557 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -487.479043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.479043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.114722 (E_RNA) where: Base-Base interactions energy: -362.610 where: short stacking energy: -127.626 Base-Backbone interact. energy: -0.196 local terms energy: -125.308063 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -36.926 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: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -614.034554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.034554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.146851 (E_RNA) where: Base-Base interactions energy: -447.844 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.003 local terms energy: -166.299827 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -595.677074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.677074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924893 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -169.761 Base-Backbone interact. energy: -0.002 local terms energy: -156.960632 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.243 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: 154 Temperature: 1.000000 Total energy: -601.545320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.545320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.857166 (E_RNA) where: Base-Base interactions energy: -439.647 where: short stacking energy: -164.391 Base-Backbone interact. energy: -0.002 local terms energy: -162.208052 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -596.644403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.644403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.945580 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -172.280 Base-Backbone interact. energy: -0.001 local terms energy: -162.558984 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.848 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: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -583.157415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.157415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.492356 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.697 local terms energy: -148.372749 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.120 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: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -567.038912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.038912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.287108 (E_RNA) where: Base-Base interactions energy: -413.207 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.164 local terms energy: -153.916416 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.258 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: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -569.536777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.536777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.888224 (E_RNA) where: Base-Base interactions energy: -414.522 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.001 local terms energy: -155.365255 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -492.541239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.541239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.153862 (E_RNA) where: Base-Base interactions energy: -373.647 where: short stacking energy: -141.372 Base-Backbone interact. energy: 2.996 local terms energy: -123.502764 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -508.014248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.014248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.668650 (E_RNA) where: Base-Base interactions energy: -373.960 where: short stacking energy: -136.924 Base-Backbone interact. energy: -0.845 local terms energy: -134.863183 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -486.498676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.498676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.350363 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -141.317 Base-Backbone interact. energy: 4.313 local terms energy: -126.119029 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.852 (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: 155 Temperature: 0.900000 Total energy: -617.661180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.661180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.015944 (E_RNA) where: Base-Base interactions energy: -453.066 where: short stacking energy: -179.006 Base-Backbone interact. energy: -0.001 local terms energy: -164.948811 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.352 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -599.408658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.408658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.553859 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.002 local terms energy: -158.969099 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -600.266032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.266032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.744899 (E_RNA) where: Base-Base interactions energy: -442.185 where: short stacking energy: -172.246 Base-Backbone interact. energy: -0.000 local terms energy: -158.559895 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -51.198 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: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -591.640032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.640032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059134 (E_RNA) where: Base-Base interactions energy: -435.357 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.012 local terms energy: -156.690699 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -584.311940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646680 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.031 local terms energy: -148.709594 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.335 (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: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -577.159546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.659183 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.002 local terms energy: -151.561845 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -557.517651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.104369 (E_RNA) where: Base-Base interactions energy: -428.803 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.003 local terms energy: -129.298169 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -512.506609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.506609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.126600 (E_RNA) where: Base-Base interactions energy: -369.181 where: short stacking energy: -142.216 Base-Backbone interact. energy: 0.520 local terms energy: -144.464875 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -487.859002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.859002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.565037 (E_RNA) where: Base-Base interactions energy: -357.177 where: short stacking energy: -131.276 Base-Backbone interact. energy: 1.209 local terms energy: -132.597000 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -509.176355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.176355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.572892 (E_RNA) where: Base-Base interactions energy: -382.461 where: short stacking energy: -138.348 Base-Backbone interact. energy: 4.279 local terms energy: -131.391304 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -615.387717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.387717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.475492 (E_RNA) where: Base-Base interactions energy: -443.999 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.001 local terms energy: -171.476374 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -49.309 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -606.748542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.748542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988287 (E_RNA) where: Base-Base interactions energy: -443.946 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.339 local terms energy: -162.703485 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -594.422494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.422494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.553554 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -165.367 Base-Backbone interact. energy: -0.001 local terms energy: -168.122353 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -586.164801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.164801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.813046 (E_RNA) where: Base-Base interactions energy: -430.405 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.007 local terms energy: -156.401644 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.522 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: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -584.729728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.729728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.199951 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.002 local terms energy: -161.504792 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -591.588582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.588582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884291 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.001 local terms energy: -157.548283 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -570.258420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.258420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005156 (E_RNA) where: Base-Base interactions energy: -429.936 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.001 local terms energy: -141.068191 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.904 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -520.675826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.675826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.223616 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -142.710 Base-Backbone interact. energy: 0.509 local terms energy: -128.834937 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -38.622 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -503.093401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.093401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.747173 (E_RNA) where: Base-Base interactions energy: -368.361 where: short stacking energy: -127.414 Base-Backbone interact. energy: 2.980 local terms energy: -140.366781 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -511.502159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.502159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.043459 (E_RNA) where: Base-Base interactions energy: -379.116 where: short stacking energy: -138.692 Base-Backbone interact. energy: -0.813 local terms energy: -132.114369 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -38.555 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: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -605.563556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.563556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.766031 (E_RNA) where: Base-Base interactions energy: -448.871 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.001 local terms energy: -156.894688 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -599.150053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.150053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.327899 (E_RNA) where: Base-Base interactions energy: -435.797 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.001 local terms energy: -163.530344 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -591.952039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.952039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347767 (E_RNA) where: Base-Base interactions energy: -420.747 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.000 local terms energy: -171.600428 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -596.398281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.398281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899910 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.005 local terms energy: -158.145874 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.502 (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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -580.425039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.923175 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.000 local terms energy: -153.014036 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -572.029477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.029477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.635842 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.123 local terms energy: -148.698034 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -578.025703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.025703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.593380 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.044 local terms energy: -152.581211 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -48.622 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: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -506.961256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.961256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.812670 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -142.060 Base-Backbone interact. energy: 0.997 local terms energy: -129.807012 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -502.171308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.171308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.925477 (E_RNA) where: Base-Base interactions energy: -369.190 where: short stacking energy: -132.937 Base-Backbone interact. energy: 0.542 local terms energy: -134.277339 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -40.499 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: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -466.460660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.460660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.673662 (E_RNA) where: Base-Base interactions energy: -341.193 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.472 local terms energy: -127.009544 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -36.120 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: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -609.443063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.621248 (E_RNA) where: Base-Base interactions energy: -441.967 where: short stacking energy: -172.356 Base-Backbone interact. energy: -0.001 local terms energy: -167.653142 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -610.169570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.169570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.329040 (E_RNA) where: Base-Base interactions energy: -449.677 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.002 local terms energy: -160.649358 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -589.491187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.491187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817740 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.001 local terms energy: -158.593770 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -586.654387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.127234 (E_RNA) where: Base-Base interactions energy: -433.510 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.000 local terms energy: -153.616856 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -51.206 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -577.909926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.909926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383186 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.030 local terms energy: -151.583463 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -581.195305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.195305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.374570 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.002 local terms energy: -146.331245 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -47.569 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -557.315150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.315150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.650772 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.001 local terms energy: -148.948178 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.101 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: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -498.550689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.550689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.926284 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -133.372 Base-Backbone interact. energy: 3.933 local terms energy: -140.722302 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 3.376 (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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -479.724920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.724920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.021185 (E_RNA) where: Base-Base interactions energy: -359.978 where: short stacking energy: -135.746 Base-Backbone interact. energy: -0.220 local terms energy: -124.822936 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -501.693470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.693470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.075076 (E_RNA) where: Base-Base interactions energy: -376.850 where: short stacking energy: -138.259 Base-Backbone interact. energy: 1.770 local terms energy: -126.995159 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -40.549 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: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -608.710705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197030 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.002 local terms energy: -171.230772 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -52.052 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -601.843152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.843152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100225 (E_RNA) where: Base-Base interactions energy: -440.973 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.001 local terms energy: -161.264641 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -605.296022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.296022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.402888 (E_RNA) where: Base-Base interactions energy: -438.348 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.003 local terms energy: -167.052146 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -596.948421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.948421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.168099 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.000 local terms energy: -159.788109 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -586.320573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.320573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.646959 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.003 local terms energy: -155.103854 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -50.311 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -559.114290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.114290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269515 (E_RNA) where: Base-Base interactions energy: -421.018 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.281 local terms energy: -138.955515 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -564.305294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.305294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432012 (E_RNA) where: Base-Base interactions energy: -424.258 where: short stacking energy: -165.056 Base-Backbone interact. energy: -0.004 local terms energy: -140.170635 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -493.712526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.712526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.018058 (E_RNA) where: Base-Base interactions energy: -373.129 where: short stacking energy: -136.742 Base-Backbone interact. energy: 5.310 local terms energy: -126.198694 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -500.375768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.375768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309896 (E_RNA) where: Base-Base interactions energy: -374.057 where: short stacking energy: -142.335 Base-Backbone interact. energy: 1.698 local terms energy: -130.950425 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -492.667935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.667935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.218652 (E_RNA) where: Base-Base interactions energy: -365.547 where: short stacking energy: -140.273 Base-Backbone interact. energy: 0.216 local terms energy: -128.887859 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -619.494251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.494251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.825778 (E_RNA) where: Base-Base interactions energy: -445.673 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.001 local terms energy: -174.151352 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -51.360 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -599.506143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.506143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.549098 (E_RNA) where: Base-Base interactions energy: -441.497 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.213 local terms energy: -159.179840 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -598.785203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.785203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.852940 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.278 local terms energy: -161.588379 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -600.171619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.171619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253473 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -175.414 Base-Backbone interact. energy: -0.001 local terms energy: -156.590132 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -595.682457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.682457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.878701 (E_RNA) where: Base-Base interactions energy: -440.261 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.009 local terms energy: -155.607801 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -566.388587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.571602 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.001 local terms energy: -142.787971 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -571.169283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193540 (E_RNA) where: Base-Base interactions energy: -424.588 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.004 local terms energy: -146.602194 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -48.636 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: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -488.180454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.180454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.329704 (E_RNA) where: Base-Base interactions energy: -353.143 where: short stacking energy: -127.183 Base-Backbone interact. energy: -0.216 local terms energy: -139.971303 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -492.526894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.526894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.095788 (E_RNA) where: Base-Base interactions energy: -366.604 where: short stacking energy: -134.500 Base-Backbone interact. energy: 1.864 local terms energy: -129.356537 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 1.569 (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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -507.901367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.618520 (E_RNA) where: Base-Base interactions energy: -381.053 where: short stacking energy: -142.592 Base-Backbone interact. energy: 4.127 local terms energy: -131.692128 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -611.553748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.553748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.756678 (E_RNA) where: Base-Base interactions energy: -438.813 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.331 local terms energy: -172.612975 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.501 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -598.828400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.828400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404545 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -174.146 Base-Backbone interact. energy: -0.003 local terms energy: -161.122142 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -48.282 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -589.933884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278732 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.044 local terms energy: -155.275086 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -50.104 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -598.577901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.577901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784202 (E_RNA) where: Base-Base interactions energy: -436.592 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.001 local terms energy: -162.190583 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -50.721 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: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -580.231442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.231442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.673026 (E_RNA) where: Base-Base interactions energy: -429.824 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.014 local terms energy: -150.835580 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.080 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -564.891648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.100076 (E_RNA) where: Base-Base interactions energy: -417.045 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.291 local terms energy: -147.764095 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.824 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: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -572.395229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.651701 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.011 local terms energy: -153.660466 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.391 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: 161 Temperature: 1.250000 Total energy: -491.766494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.766494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.707603 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -142.402 Base-Backbone interact. energy: 3.518 local terms energy: -132.560149 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. 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: -483.875748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.875748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.184301 (E_RNA) where: Base-Base interactions energy: -365.435 where: short stacking energy: -131.961 Base-Backbone interact. energy: 3.849 local terms energy: -123.597709 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 1.309 (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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -485.881161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.881161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.070378 (E_RNA) where: Base-Base interactions energy: -362.129 where: short stacking energy: -136.542 Base-Backbone interact. energy: -0.661 local terms energy: -124.280504 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 1.189 (S_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: 162 Temperature: 0.900000 Total energy: -610.924805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.924805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.324788 (E_RNA) where: Base-Base interactions energy: -444.717 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.244 local terms energy: -166.364629 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -606.885420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.885420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.990024 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -167.433 Base-Backbone interact. energy: -0.000 local terms energy: -167.034095 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -588.794025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.794025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028058 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.003 local terms energy: -156.294272 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.131 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -596.523463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078521 (E_RNA) where: Base-Base interactions energy: -438.707 where: short stacking energy: -169.958 Base-Backbone interact. energy: -0.000 local terms energy: -158.371222 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -589.583581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.206496 (E_RNA) where: Base-Base interactions energy: -437.454 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.024 local terms energy: -152.728672 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -555.781075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.781075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.195492 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -157.102 Base-Backbone interact. energy: -0.008 local terms energy: -143.043002 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -570.594968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.594968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013993 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.157 local terms energy: -144.727286 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -479.581539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.581539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.414939 (E_RNA) where: Base-Base interactions energy: -357.539 where: short stacking energy: -126.786 Base-Backbone interact. energy: -0.080 local terms energy: -124.796765 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -516.787259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.787259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.892335 (E_RNA) where: Base-Base interactions energy: -385.263 where: short stacking energy: -146.242 Base-Backbone interact. energy: 1.174 local terms energy: -133.803518 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -478.524033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.524033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.483190 (E_RNA) where: Base-Base interactions energy: -350.924 where: short stacking energy: -124.788 Base-Backbone interact. energy: 0.711 local terms energy: -129.269727 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -610.023035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.023035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.247339 (E_RNA) where: Base-Base interactions energy: -442.591 where: short stacking energy: -176.118 Base-Backbone interact. energy: -0.003 local terms energy: -167.653621 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -602.776258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.776258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959140 (E_RNA) where: Base-Base interactions energy: -443.152 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.002 local terms energy: -159.805119 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -581.655368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.655368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.136172 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.068 local terms energy: -157.100204 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -592.749535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840828 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.129 local terms energy: -166.192650 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.168 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -584.523630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.523630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.716014 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.008 local terms energy: -155.382031 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -581.753344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060766 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.004 local terms energy: -160.658066 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -550.593173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.593173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.877960 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.003 local terms energy: -123.873283 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -46.068 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: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -482.788480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.788480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.699784 (E_RNA) where: Base-Base interactions energy: -359.018 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.216 local terms energy: -125.466169 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -504.922619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.922619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.350755 (E_RNA) where: Base-Base interactions energy: -384.329 where: short stacking energy: -140.901 Base-Backbone interact. energy: -1.302 local terms energy: -119.719981 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -12.689 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -38.540 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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -482.825209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.825209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.014102 (E_RNA) where: Base-Base interactions energy: -363.432 where: short stacking energy: -135.113 Base-Backbone interact. energy: 6.703 local terms energy: -129.284359 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 3.189 (S_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: 164 Temperature: 0.900000 Total energy: -607.971004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.971004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.386927 (E_RNA) where: Base-Base interactions energy: -448.573 where: short stacking energy: -178.445 Base-Backbone interact. energy: -0.176 local terms energy: -159.637574 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -50.909 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -590.841801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238949 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.001 local terms energy: -156.002308 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -604.628027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.628027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.883429 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.003 local terms energy: -168.265078 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.703 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: 164 Temperature: 1.050000 Total energy: -582.390224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.390224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.868238 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.012 local terms energy: -145.026618 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -48.978 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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -586.068181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.068181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450703 (E_RNA) where: Base-Base interactions energy: -432.215 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.011 local terms energy: -154.224148 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -578.127567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.127567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.863596 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.001 local terms energy: -163.759788 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -564.144277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.457784 (E_RNA) where: Base-Base interactions energy: -423.543 where: short stacking energy: -158.817 Base-Backbone interact. energy: -0.290 local terms energy: -141.366452 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -495.207624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.207624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.283462 (E_RNA) where: Base-Base interactions energy: -366.075 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.067 local terms energy: -130.141385 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -487.121232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.121232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.284745 (E_RNA) where: Base-Base interactions energy: -362.639 where: short stacking energy: -137.846 Base-Backbone interact. energy: 1.332 local terms energy: -126.977285 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -492.864569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.864569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.761633 (E_RNA) where: Base-Base interactions energy: -368.104 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.258 local terms energy: -125.399755 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -612.864005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.864005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.121279 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.000 local terms energy: -167.351133 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -604.695080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.695080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289625 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.004 local terms energy: -165.283758 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -51.873 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: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -589.914759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.914759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.248963 (E_RNA) where: Base-Base interactions energy: -428.060 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.002 local terms energy: -162.186484 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -602.548614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.548614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.716669 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -174.576 Base-Backbone interact. energy: -0.002 local terms energy: -163.786998 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -51.477 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: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -572.629674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.805818 (E_RNA) where: Base-Base interactions energy: -425.676 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.000 local terms energy: -150.298058 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -574.416018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.490004 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.041 local terms energy: -145.320254 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -587.902830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.902830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.069254 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.007 local terms energy: -164.710817 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -47.628 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: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -484.310601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.310601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.364833 (E_RNA) where: Base-Base interactions energy: -357.429 where: short stacking energy: -127.768 Base-Backbone interact. energy: -0.010 local terms energy: -129.925794 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -490.988397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.988397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262074 (E_RNA) where: Base-Base interactions energy: -371.587 where: short stacking energy: -137.664 Base-Backbone interact. energy: -0.744 local terms energy: -121.931236 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 3.274 (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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -477.784485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.938166 (E_RNA) where: Base-Base interactions energy: -361.967 where: short stacking energy: -132.434 Base-Backbone interact. energy: 5.481 local terms energy: -122.451771 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -39.060 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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -610.659524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.659524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.818996 (E_RNA) where: Base-Base interactions energy: -443.925 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.001 local terms energy: -166.892821 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -601.134698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.134698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.516274 (E_RNA) where: Base-Base interactions energy: -437.813 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.000 local terms energy: -163.702891 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -53.247 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -601.515862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.838029 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.212 local terms energy: -171.677177 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -585.979104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177254 (E_RNA) where: Base-Base interactions energy: -433.348 where: short stacking energy: -171.448 Base-Backbone interact. energy: -0.006 local terms energy: -152.823428 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -51.328 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -576.038740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.038740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.360838 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -163.239 Base-Backbone interact. energy: -0.001 local terms energy: -156.040230 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -561.738171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.170323 (E_RNA) where: Base-Base interactions energy: -416.477 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.587 local terms energy: -146.044159 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -573.036881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.036881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.558064 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.000 local terms energy: -159.081562 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.181 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -497.272069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.272069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.078223 (E_RNA) where: Base-Base interactions energy: -363.107 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.772 local terms energy: -134.198704 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -502.295978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.295978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.028066 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -141.738 Base-Backbone interact. energy: -1.334 local terms energy: -126.755531 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -40.165 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: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -485.029204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.029204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.197464 (E_RNA) where: Base-Base interactions energy: -372.750 where: short stacking energy: -136.307 Base-Backbone interact. energy: 2.999 local terms energy: -119.445812 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -604.264279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.264279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.543023 (E_RNA) where: Base-Base interactions energy: -434.706 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.002 local terms energy: -169.835391 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -601.063006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.063006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.089211 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.008 local terms energy: -162.572730 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -597.084779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580114 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -173.063 Base-Backbone interact. energy: -0.333 local terms energy: -163.299355 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -589.065326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.065326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.678256 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.001 local terms energy: -160.393686 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -50.406 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: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -582.927034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.927034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.213900 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.042 local terms energy: -154.696308 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -582.044144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.044144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.300627 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.002 local terms energy: -155.724064 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -557.844359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002935 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.012 local terms energy: -139.664543 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -522.835724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.835724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.341179 (E_RNA) where: Base-Base interactions energy: -390.952 where: short stacking energy: -143.154 Base-Backbone interact. energy: -1.962 local terms energy: -130.427522 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -503.452797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.452797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178673 (E_RNA) where: Base-Base interactions energy: -375.654 where: short stacking energy: -143.895 Base-Backbone interact. energy: 1.985 local terms energy: -130.509857 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -468.928880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.928880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.071952 (E_RNA) where: Base-Base interactions energy: -345.566 where: short stacking energy: -118.950 Base-Backbone interact. energy: -0.304 local terms energy: -124.202472 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -608.645917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.645917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.952737 (E_RNA) where: Base-Base interactions energy: -437.172 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.163 local terms energy: -171.617920 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -603.812453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.812453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217153 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -169.487 Base-Backbone interact. energy: -0.001 local terms energy: -164.817950 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.277 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: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -587.470947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.470947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.985234 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.011 local terms energy: -157.047143 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -592.609922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759615 (E_RNA) where: Base-Base interactions energy: -437.732 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.043 local terms energy: -154.984248 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -580.493733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.493733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.663176 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.005 local terms energy: -145.928605 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.034 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: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -589.036620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.313451 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.165 local terms energy: -153.294791 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -48.625 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -572.680771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.680771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.964897 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.005 local terms energy: -149.655148 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -494.157450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.157450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.637614 (E_RNA) where: Base-Base interactions energy: -371.695 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.114 local terms energy: -122.829012 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -494.118219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.118219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.912067 (E_RNA) where: Base-Base interactions energy: -368.710 where: short stacking energy: -138.185 Base-Backbone interact. energy: -0.295 local terms energy: -125.907000 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -469.073756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.073756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.326248 (E_RNA) where: Base-Base interactions energy: -357.017 where: short stacking energy: -126.349 Base-Backbone interact. energy: -0.253 local terms energy: -114.055715 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -612.795734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.795734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.285579 (E_RNA) where: Base-Base interactions energy: -444.122 where: short stacking energy: -174.180 Base-Backbone interact. energy: -0.007 local terms energy: -169.156936 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -50.489 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: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -595.751797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.751797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385068 (E_RNA) where: Base-Base interactions energy: -427.830 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.336 local terms energy: -168.219314 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -51.348 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -598.496194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.496194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627930 (E_RNA) where: Base-Base interactions energy: -438.006 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.005 local terms energy: -160.617381 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -50.442 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: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -579.790981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.790981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226108 (E_RNA) where: Base-Base interactions energy: -437.411 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.001 local terms energy: -143.472552 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -577.264151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.482938 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -152.194561 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.304 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -581.466005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.880809 (E_RNA) where: Base-Base interactions energy: -427.051 where: short stacking energy: -167.342 Base-Backbone interact. energy: 0.554 local terms energy: -155.383983 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -565.196131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304605 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.003 local terms energy: -147.423468 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -528.785284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.785284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.297263 (E_RNA) where: Base-Base interactions energy: -400.112 where: short stacking energy: -142.667 Base-Backbone interact. energy: 2.497 local terms energy: -131.682270 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -37.688 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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -487.320281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.320281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.596537 (E_RNA) where: Base-Base interactions energy: -364.132 where: short stacking energy: -134.045 Base-Backbone interact. energy: 1.357 local terms energy: -125.821548 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.276 (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: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -500.991795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.991795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.377363 (E_RNA) where: Base-Base interactions energy: -370.667 where: short stacking energy: -136.924 Base-Backbone interact. energy: 0.415 local terms energy: -131.125216 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -609.241417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.587764 (E_RNA) where: Base-Base interactions energy: -445.286 where: short stacking energy: -172.755 Base-Backbone interact. energy: -0.239 local terms energy: -164.062626 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.765 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: 170 Temperature: 0.950000 Total energy: -596.351124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.722779 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.041 local terms energy: -160.701980 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -590.200660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.200660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.451081 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.005 local terms energy: -160.464563 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -585.023601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.023601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.236677 (E_RNA) where: Base-Base interactions energy: -429.555 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.001 local terms energy: -156.594087 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -583.631907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.631907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.918317 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.002 local terms energy: -154.157798 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.183 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -583.969741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.969741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254286 (E_RNA) where: Base-Base interactions energy: -433.548 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.001 local terms energy: -150.705099 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.334 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: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -539.632696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.632696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.992411 (E_RNA) where: Base-Base interactions energy: -399.647 where: short stacking energy: -152.484 Base-Backbone interact. energy: 0.811 local terms energy: -141.156221 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -42.467 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: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -557.250681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067814 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.043 local terms energy: -150.911444 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -505.262979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.262979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.509100 (E_RNA) where: Base-Base interactions energy: -373.512 where: short stacking energy: -130.646 Base-Backbone interact. energy: -1.105 local terms energy: -133.892879 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 3.246 (S_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: 170 Temperature: 1.350000 Total energy: -481.703001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.703001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.087385 (E_RNA) where: Base-Base interactions energy: -365.098 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.510 local terms energy: -117.479215 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -607.109282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.109282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281450 (E_RNA) where: Base-Base interactions energy: -445.164 where: short stacking energy: -174.472 Base-Backbone interact. energy: -0.156 local terms energy: -161.961287 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.127 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -604.276140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.276140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330586 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.001 local terms energy: -163.368414 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -597.137678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.137678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250413 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -169.754 Base-Backbone interact. energy: -0.001 local terms energy: -164.237146 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -51.511 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: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -592.169983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.765956 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -171.354 Base-Backbone interact. energy: -0.076 local terms energy: -158.113101 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -586.683254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.683254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.980624 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.004 local terms energy: -164.601421 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -581.832076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066657 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.007 local terms energy: -152.572004 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -540.320962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.320962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.593863 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -151.151 Base-Backbone interact. energy: 3.114 local terms energy: -144.671899 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -43.486 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -504.439070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.439070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.154976 (E_RNA) where: Base-Base interactions energy: -377.460 where: short stacking energy: -133.183 Base-Backbone interact. energy: 0.194 local terms energy: -127.888755 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -548.390669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.390669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.760298 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.001 local terms energy: -133.925856 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -48.105 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: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -472.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.999061 (E_RNA) where: Base-Base interactions energy: -357.165 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.928 local terms energy: -117.906282 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -614.248060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.248060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.312337 (E_RNA) where: Base-Base interactions energy: -448.521 where: short stacking energy: -176.385 Base-Backbone interact. energy: -0.001 local terms energy: -165.790160 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.653 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: 172 Temperature: 0.950000 Total energy: -598.477246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.861752 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.001 local terms energy: -164.008363 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -50.552 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: 172 Temperature: 1.000000 Total energy: -606.110852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.110852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.864963 (E_RNA) where: Base-Base interactions energy: -433.789 where: short stacking energy: -175.099 Base-Backbone interact. energy: -0.042 local terms energy: -173.034445 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -594.253839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.584219 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.002 local terms energy: -163.366834 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -47.935 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: 172 Temperature: 1.100000 Total energy: -587.315745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.548594 (E_RNA) where: Base-Base interactions energy: -426.160 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.001 local terms energy: -161.387953 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -563.263247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.263247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825467 (E_RNA) where: Base-Base interactions energy: -416.417 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.061 local terms energy: -147.347571 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -534.157860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.157860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.444653 (E_RNA) where: Base-Base interactions energy: -399.124 where: short stacking energy: -156.337 Base-Backbone interact. energy: 0.102 local terms energy: -135.422893 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -494.189265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.189265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.192090 (E_RNA) where: Base-Base interactions energy: -363.434 where: short stacking energy: -139.598 Base-Backbone interact. energy: -1.000 local terms energy: -131.758005 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -556.593957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.593957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.980139 (E_RNA) where: Base-Base interactions energy: -421.989 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.001 local terms energy: -134.989972 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -470.447144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.447144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.795430 (E_RNA) where: Base-Base interactions energy: -362.038 where: short stacking energy: -136.450 Base-Backbone interact. energy: 3.957 local terms energy: -119.714083 where: bonds (distance) C4'-P energy: -8.640 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -608.963104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.963104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.136823 (E_RNA) where: Base-Base interactions energy: -443.068 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.003 local terms energy: -166.065297 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -52.709 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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -601.619369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.619369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.826800 (E_RNA) where: Base-Base interactions energy: -438.365 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.577 local terms energy: -162.885197 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -601.750984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.750984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.927610 (E_RNA) where: Base-Base interactions energy: -446.570 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.001 local terms energy: -155.357271 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.858 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: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -589.669752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.669752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.151098 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.645 local terms energy: -158.173322 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.586 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: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -591.543337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.543337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.987917 (E_RNA) where: Base-Base interactions energy: -432.061 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.000 local terms energy: -159.926859 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -573.380123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.863646 (E_RNA) where: Base-Base interactions energy: -414.916 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.009 local terms energy: -158.939478 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -530.867890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.867890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.278125 (E_RNA) where: Base-Base interactions energy: -390.687 where: short stacking energy: -143.786 Base-Backbone interact. energy: 0.415 local terms energy: -141.006114 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -40.417 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -564.023847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.540149 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.002 local terms energy: -148.594615 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -488.639564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.639564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.438389 (E_RNA) where: Base-Base interactions energy: -357.142 where: short stacking energy: -125.247 Base-Backbone interact. energy: -0.422 local terms energy: -131.873851 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -488.950281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.950281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.760371 (E_RNA) where: Base-Base interactions energy: -370.620 where: short stacking energy: -143.726 Base-Backbone interact. energy: 3.193 local terms energy: -125.333506 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -607.497102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.497102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.671155 (E_RNA) where: Base-Base interactions energy: -447.508 where: short stacking energy: -175.476 Base-Backbone interact. energy: -0.007 local terms energy: -160.156840 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -51.672 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -595.192130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374375 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.006 local terms energy: -161.299915 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -594.396282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.396282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.496950 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.042 local terms energy: -151.792476 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -51.320 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: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -589.989628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270584 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -161.882 Base-Backbone interact. energy: 1.380 local terms energy: -169.080908 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -576.785955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.785955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.237474 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.050 local terms energy: -151.203161 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -48.164 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: 174 Temperature: 1.150000 Total energy: -578.520115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.520115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.909215 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -166.024 Base-Backbone interact. energy: -0.002 local terms energy: -151.900002 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -49.795 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -574.317500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.940422 (E_RNA) where: Base-Base interactions energy: -418.713 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.003 local terms energy: -156.224983 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -521.344947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.344947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.085201 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -142.775 Base-Backbone interact. energy: -0.295 local terms energy: -134.253183 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -522.118388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.118388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.532487 (E_RNA) where: Base-Base interactions energy: -395.799 where: short stacking energy: -148.281 Base-Backbone interact. energy: 1.859 local terms energy: -128.593200 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -40.892 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -477.215172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.215172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.114798 (E_RNA) where: Base-Base interactions energy: -351.303 where: short stacking energy: -124.665 Base-Backbone interact. energy: -0.131 local terms energy: -127.680486 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -604.928062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.928062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.069135 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.001 local terms energy: -163.296533 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.084 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: 175 Temperature: 0.950000 Total energy: -601.407801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.614741 (E_RNA) where: Base-Base interactions energy: -441.822 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.003 local terms energy: -159.789508 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -594.007054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.007054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.187344 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.041 local terms energy: -154.948189 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.208 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -597.263324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.263324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.991547 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.001 local terms energy: -163.212405 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -51.461 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: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -584.578389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.170360 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.001 local terms energy: -157.349981 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.423 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: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -581.372248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.372248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759658 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.166 local terms energy: -153.211345 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -574.565255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.565255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712461 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.000 local terms energy: -149.486984 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -51.595 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: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -517.330032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.330032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.876721 (E_RNA) where: Base-Base interactions energy: -384.951 where: short stacking energy: -146.637 Base-Backbone interact. energy: 2.754 local terms energy: -135.678963 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -536.362066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.873266 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.633 local terms energy: -139.329070 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -457.622181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.622181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.436110 (E_RNA) where: Base-Base interactions energy: -330.528 where: short stacking energy: -112.953 Base-Backbone interact. energy: -1.386 local terms energy: -131.522605 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -605.316366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.316366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533449 (E_RNA) where: Base-Base interactions energy: -444.322 where: short stacking energy: -172.856 Base-Backbone interact. energy: -0.001 local terms energy: -161.210592 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -607.456702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.456702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679349 (E_RNA) where: Base-Base interactions energy: -445.966 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.001 local terms energy: -161.711764 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.042 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: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -602.252422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.670192 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.004 local terms energy: -165.786064 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -51.547 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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -586.889287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.889287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.210175 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.004 local terms energy: -154.666503 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -586.540040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.540040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.773742 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.003 local terms energy: -156.096934 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -584.818553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.325405 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.630 local terms energy: -145.442151 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -578.257115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.571104 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.001 local terms energy: -155.094721 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -512.610889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.610889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.121665 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -141.647 Base-Backbone interact. energy: 1.014 local terms energy: -127.890527 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -37.633 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: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -535.135401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.135401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.218861 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.008 local terms energy: -138.209332 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -43.247 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: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -451.916422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.916422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.011539 (E_RNA) where: Base-Base interactions energy: -346.257 where: short stacking energy: -123.538 Base-Backbone interact. energy: 1.793 local terms energy: -116.547433 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 9.095 (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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -615.541985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.541985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.655336 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.122 local terms energy: -170.190255 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -611.866687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.866687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.138564 (E_RNA) where: Base-Base interactions energy: -443.191 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.001 local terms energy: -168.946534 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -51.139 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: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -601.799350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.799350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957837 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.001 local terms energy: -163.174973 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -52.473 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: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -586.493567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.493567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617181 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.001 local terms energy: -158.888457 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -576.748812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.748812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.179806 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.003 local terms energy: -154.027167 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -49.867 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -582.966726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.966726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.113762 (E_RNA) where: Base-Base interactions energy: -434.860 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.216 local terms energy: -148.037539 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -568.676717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.676717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.908073 (E_RNA) where: Base-Base interactions energy: -413.858 where: short stacking energy: -161.425 Base-Backbone interact. energy: 0.570 local terms energy: -155.619665 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.481 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -531.679502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.679502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.135900 (E_RNA) where: Base-Base interactions energy: -391.866 where: short stacking energy: -145.762 Base-Backbone interact. energy: 0.437 local terms energy: -140.706181 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -41.626 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -494.221186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.221186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.755270 (E_RNA) where: Base-Base interactions energy: -364.673 where: short stacking energy: -131.983 Base-Backbone interact. energy: 1.424 local terms energy: -131.505557 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -39.020 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: 177 Temperature: 1.350000 Total energy: -454.164268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.164268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.744044 (E_RNA) where: Base-Base interactions energy: -334.747 where: short stacking energy: -121.018 Base-Backbone interact. energy: -1.173 local terms energy: -121.823576 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -611.389916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.389916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.688877 (E_RNA) where: Base-Base interactions energy: -448.135 where: short stacking energy: -171.217 Base-Backbone interact. energy: -0.001 local terms energy: -163.552957 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -605.538003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.538003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649617 (E_RNA) where: Base-Base interactions energy: -446.440 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.411 local terms energy: -158.798543 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -604.164003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.164003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.327629 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.003 local terms energy: -165.528933 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -52.090 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -591.543527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.543527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902305 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.004 local terms energy: -165.383738 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -584.275280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.275280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461650 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.008 local terms energy: -163.136478 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.656 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -568.256519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.256519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.757392 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.007 local terms energy: -145.387292 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -567.512630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.645015 (E_RNA) where: Base-Base interactions energy: -419.343 where: short stacking energy: -157.210 Base-Backbone interact. energy: 0.180 local terms energy: -148.481544 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.638 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -535.178417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.178417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.397293 (E_RNA) where: Base-Base interactions energy: -396.096 where: short stacking energy: -151.315 Base-Backbone interact. energy: -0.434 local terms energy: -138.867280 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -508.204296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.204296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.827787 (E_RNA) where: Base-Base interactions energy: -377.517 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.152 local terms energy: -133.158665 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -40.084 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -453.834752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.834752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.128006 (E_RNA) where: Base-Base interactions energy: -340.922 where: short stacking energy: -121.768 Base-Backbone interact. energy: 1.023 local terms energy: -119.228379 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -606.059997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.059997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.220535 (E_RNA) where: Base-Base interactions energy: -442.721 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.001 local terms energy: -163.499203 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -51.205 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: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -611.437737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.437737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.547292 (E_RNA) where: Base-Base interactions energy: -443.696 where: short stacking energy: -173.402 Base-Backbone interact. energy: -0.002 local terms energy: -167.850231 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -53.301 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -593.984337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.984337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127840 (E_RNA) where: Base-Base interactions energy: -440.280 where: short stacking energy: -168.188 Base-Backbone interact. energy: -0.290 local terms energy: -153.558150 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -592.486298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932913 (E_RNA) where: Base-Base interactions energy: -433.847 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.000 local terms energy: -160.710631 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -582.078627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.078627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362893 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.199 local terms energy: -165.206089 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -578.808846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.808846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.007485 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.002 local terms energy: -150.361135 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -50.310 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: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -571.307268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.545038 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.001 local terms energy: -152.209763 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -517.418238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.418238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.415637 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -146.750 Base-Backbone interact. energy: 3.434 local terms energy: -135.575578 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -534.036871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.036871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.305221 (E_RNA) where: Base-Base interactions energy: -399.262 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.266 local terms energy: -134.777215 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -467.558206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.558206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.722707 (E_RNA) where: Base-Base interactions energy: -333.506 where: short stacking energy: -129.973 Base-Backbone interact. energy: 0.387 local terms energy: -137.604373 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 3.165 (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: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -613.422773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.422773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.728320 (E_RNA) where: Base-Base interactions energy: -448.253 where: short stacking energy: -171.949 Base-Backbone interact. energy: -0.031 local terms energy: -165.444111 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -599.551834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.551834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.039116 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -172.488 Base-Backbone interact. energy: -0.001 local terms energy: -164.997283 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.873 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: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -592.503304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757802 (E_RNA) where: Base-Base interactions energy: -442.519 where: short stacking energy: -171.283 Base-Backbone interact. energy: -0.002 local terms energy: -150.236688 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.236 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -593.281009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.281009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.541555 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.003 local terms energy: -153.397602 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -588.753526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.753526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064127 (E_RNA) where: Base-Base interactions energy: -435.774 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.004 local terms energy: -153.286437 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -571.872077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.872077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.945559 (E_RNA) where: Base-Base interactions energy: -419.622 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.196 local terms energy: -152.126710 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.489 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: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -572.432680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.432680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.754923 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.008 local terms energy: -151.956607 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -502.359849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.359849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.337596 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -143.851 Base-Backbone interact. energy: 3.230 local terms energy: -120.015668 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -534.963698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.963698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.884482 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.266 local terms energy: -132.705655 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -493.062474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.062474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.051381 (E_RNA) where: Base-Base interactions energy: -369.925 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.887 local terms energy: -124.239881 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -613.795075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.795075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.208592 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.041 local terms energy: -169.395460 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -51.454 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: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -600.494261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.494261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.664933 (E_RNA) where: Base-Base interactions energy: -438.376 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.002 local terms energy: -162.286762 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -597.215994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.215994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.266076 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.002 local terms energy: -157.452033 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -51.684 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: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -585.462435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.462435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.934661 (E_RNA) where: Base-Base interactions energy: -429.786 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.042 local terms energy: -156.107405 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -49.344 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: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -587.596837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.596837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929132 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.000 local terms energy: -152.251529 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -51.578 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -567.950810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.950810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.157409 (E_RNA) where: Base-Base interactions energy: -409.304 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.001 local terms energy: -158.852647 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -577.529640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.529640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696944 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.002 local terms energy: -151.607398 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -533.798658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.798658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.084690 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -146.871 Base-Backbone interact. energy: 2.809 local terms energy: -135.602169 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -512.964587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.964587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701680 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -135.669 Base-Backbone interact. energy: 3.146 local terms energy: -127.494177 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -483.617554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.617554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.869235 (E_RNA) where: Base-Base interactions energy: -369.971 where: short stacking energy: -140.461 Base-Backbone interact. energy: 5.199 local terms energy: -125.097086 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -603.836486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.836486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.083476 (E_RNA) where: Base-Base interactions energy: -441.938 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.001 local terms energy: -162.144974 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -604.045698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.045698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.161092 (E_RNA) where: Base-Base interactions energy: -442.807 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.001 local terms energy: -161.353623 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -51.405 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: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -595.418207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.964829 (E_RNA) where: Base-Base interactions energy: -435.412 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.005 local terms energy: -160.547933 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -587.244073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.372173 (E_RNA) where: Base-Base interactions energy: -440.080 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.014 local terms energy: -147.278134 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.643 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: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -580.034967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.034967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.582297 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.003 local terms energy: -149.157667 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -579.696616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.696616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776996 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.239 local terms energy: -150.341636 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.011 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: 182 Temperature: 1.200000 Total energy: -570.691427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.691427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.084707 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -164.933 Base-Backbone interact. energy: -0.001 local terms energy: -155.201197 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -557.543801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.543801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.069383 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.003 local terms energy: -134.986770 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -49.356 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: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -507.760547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.760547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.268989 (E_RNA) where: Base-Base interactions energy: -373.179 where: short stacking energy: -141.033 Base-Backbone interact. energy: 0.824 local terms energy: -136.913313 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -485.087456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.087456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.898130 (E_RNA) where: Base-Base interactions energy: -364.421 where: short stacking energy: -138.006 Base-Backbone interact. energy: 1.158 local terms energy: -123.634390 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -612.704464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.704464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.762517 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.011 local terms energy: -172.889948 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -53.276 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: 183 Temperature: 0.950000 Total energy: -600.669488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.669488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729312 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.004 local terms energy: -164.840196 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.627 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -597.774516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.031609 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.000 local terms energy: -162.292764 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -51.515 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -582.772406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073944 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.164665 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -49.619 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -589.057640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.057640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.219974 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.246 local terms energy: -152.403359 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.223 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: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -590.016996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.175339 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.003 local terms energy: -161.904815 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -568.852035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.852035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494916 (E_RNA) where: Base-Base interactions energy: -416.989 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.002 local terms energy: -152.504191 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -562.945704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.945704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067317 (E_RNA) where: Base-Base interactions energy: -416.512 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.249 local terms energy: -146.305927 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -522.161744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.161744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.920377 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -149.169 Base-Backbone interact. energy: 3.274 local terms energy: -129.560654 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -38.998 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: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -490.555631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.555631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.875678 (E_RNA) where: Base-Base interactions energy: -358.479 where: short stacking energy: -136.651 Base-Backbone interact. energy: -0.182 local terms energy: -134.214687 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -607.899150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.899150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.119035 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -172.107 Base-Backbone interact. energy: -0.290 local terms energy: -163.619054 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -601.088686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.088686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357357 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -174.901 Base-Backbone interact. energy: -0.001 local terms energy: -158.222086 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -52.589 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: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -595.632326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.632326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.926798 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.000 local terms energy: -164.134672 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -596.230675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.230675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.483956 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -173.655 Base-Backbone interact. energy: -0.003 local terms energy: -150.756552 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -51.030 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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -585.508539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.508539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.855934 (E_RNA) where: Base-Base interactions energy: -431.127 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.007 local terms energy: -154.722011 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -48.149 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: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -576.070368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.070368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.205675 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.633 local terms energy: -146.042056 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -569.540860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.540860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143456 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -167.724 Base-Backbone interact. energy: -0.002 local terms energy: -141.107981 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -571.157889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621676 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.041 local terms energy: -158.812280 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.347 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: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -496.422430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.422430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919331 (E_RNA) where: Base-Base interactions energy: -353.884 where: short stacking energy: -122.989 Base-Backbone interact. energy: 0.851 local terms energy: -145.885836 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -481.167294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.167294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.777932 (E_RNA) where: Base-Base interactions energy: -371.540 where: short stacking energy: -131.433 Base-Backbone interact. energy: 1.954 local terms energy: -112.191715 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -34.880 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: 185 Temperature: 0.900000 Total energy: -602.372217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.372217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.607628 (E_RNA) where: Base-Base interactions energy: -443.905 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.280 local terms energy: -158.483446 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -596.231149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546308 (E_RNA) where: Base-Base interactions energy: -442.140 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.002 local terms energy: -154.801198 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -602.744011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.744011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.906401 (E_RNA) where: Base-Base interactions energy: -445.772 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.214 local terms energy: -156.919856 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.776 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: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -578.947586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.802938 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.181 local terms energy: -145.022483 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -47.240 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: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -587.997237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.997237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.399766 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.083 local terms energy: -158.449778 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -49.618 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -568.387915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.387915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.704953 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.001 local terms energy: -135.370889 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -560.442051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.442051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654048 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.001 local terms energy: -140.060217 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -47.532 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -567.623717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939933 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.042 local terms energy: -147.998504 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -48.914 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -506.233948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.233948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303076 (E_RNA) where: Base-Base interactions energy: -365.475 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.371 local terms energy: -145.457944 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -489.875950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.875950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.761303 (E_RNA) where: Base-Base interactions energy: -368.083 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.190 local terms energy: -122.488095 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -35.134 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: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -603.006376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.006376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.240950 (E_RNA) where: Base-Base interactions energy: -443.016 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.041 local terms energy: -160.183403 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.652 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: 186 Temperature: 0.950000 Total energy: -603.917788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.917788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351715 (E_RNA) where: Base-Base interactions energy: -441.488 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.503 local terms energy: -162.361466 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.525 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -590.626919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.626919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.985901 (E_RNA) where: Base-Base interactions energy: -436.091 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.037 local terms energy: -154.858132 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -580.927470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.927470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451176 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.122 local terms energy: -150.071116 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.490 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: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -586.454807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.724897 (E_RNA) where: Base-Base interactions energy: -440.125 where: short stacking energy: -172.224 Base-Backbone interact. energy: -0.043 local terms energy: -146.556894 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -51.157 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: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -579.566456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.100497 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.002 local terms energy: -158.650349 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -579.169918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.169918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453863 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.000 local terms energy: -155.445981 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.489 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -552.228796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.228796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.477206 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.000 local terms energy: -146.506816 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -490.576522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.576522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.066181 (E_RNA) where: Base-Base interactions energy: -378.279 where: short stacking energy: -143.721 Base-Backbone interact. energy: 2.939 local terms energy: -115.726203 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -40.204 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -491.427030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.427030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.709519 (E_RNA) where: Base-Base interactions energy: -366.651 where: short stacking energy: -142.253 Base-Backbone interact. energy: 0.124 local terms energy: -126.183120 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -40.164 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: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -599.931500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.931500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.997145 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.005 local terms energy: -157.915647 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -50.165 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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -606.520990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.520990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.718566 (E_RNA) where: Base-Base interactions energy: -443.971 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.000 local terms energy: -162.877410 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -590.661126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816629 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.042 local terms energy: -157.045688 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -580.820593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.820593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060635 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.026 local terms energy: -142.804183 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -48.778 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: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -580.857262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.857262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957145 (E_RNA) where: Base-Base interactions energy: -430.603 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.001 local terms energy: -150.951731 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -583.320155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.513155 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.123 local terms energy: -165.836167 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -571.789098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.391364 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.002 local terms energy: -156.092444 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -554.384316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.384316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.660118 (E_RNA) where: Base-Base interactions energy: -408.310 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.002 local terms energy: -146.348127 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -525.388909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.388909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.807110 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -148.517 Base-Backbone interact. energy: 0.342 local terms energy: -139.998605 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -39.637 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: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -496.363622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.363622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.816708 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.851 local terms energy: -138.472967 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 4.453 (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: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -615.131030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.131030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.554623 (E_RNA) where: Base-Base interactions energy: -441.063 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.213 local terms energy: -174.278751 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -597.031694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.031694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153318 (E_RNA) where: Base-Base interactions energy: -439.715 where: short stacking energy: -169.023 Base-Backbone interact. energy: -0.002 local terms energy: -157.436321 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -586.482337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078724 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.042 local terms energy: -158.728620 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -595.072110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309494 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.002 local terms energy: -163.181283 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -51.358 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -593.767553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.767553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.105409 (E_RNA) where: Base-Base interactions energy: -436.739 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.001 local terms energy: -157.365935 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -568.533270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.870933 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.001 local terms energy: -160.293714 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -570.723257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.723257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297949 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.001 local terms energy: -144.551826 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -47.176 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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -548.202482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.930888 (E_RNA) where: Base-Base interactions energy: -412.618 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.001 local terms energy: -136.311709 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -48.426 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: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -504.211268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.211268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.964370 (E_RNA) where: Base-Base interactions energy: -377.813 where: short stacking energy: -139.202 Base-Backbone interact. energy: 1.437 local terms energy: -128.589226 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -38.882 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: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -486.021091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.021091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.412181 (E_RNA) where: Base-Base interactions energy: -361.351 where: short stacking energy: -136.562 Base-Backbone interact. energy: 2.137 local terms energy: -128.198327 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -613.919050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.919050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.080483 (E_RNA) where: Base-Base interactions energy: -442.676 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.001 local terms energy: -171.403580 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -598.821611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.821611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.078582 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -171.678 Base-Backbone interact. energy: -0.007 local terms energy: -157.876388 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.257 (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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -601.522588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.522588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.703542 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -172.678 Base-Backbone interact. energy: -0.004 local terms energy: -152.455303 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -599.473291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.473291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748093 (E_RNA) where: Base-Base interactions energy: -435.399 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.238 local terms energy: -164.110494 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -580.724399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.724399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.055198 (E_RNA) where: Base-Base interactions energy: -426.867 where: short stacking energy: -167.187 Base-Backbone interact. energy: -0.001 local terms energy: -154.187470 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.474 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: 189 Temperature: 1.150000 Total energy: -578.446858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.446858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.532775 (E_RNA) where: Base-Base interactions energy: -427.410 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.004 local terms energy: -151.118771 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -567.680796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.149105 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.298 local terms energy: -149.300035 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -551.358837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.358837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.781715 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.003 local terms energy: -139.719905 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -493.459953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.459953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.039541 (E_RNA) where: Base-Base interactions energy: -365.719 where: short stacking energy: -130.647 Base-Backbone interact. energy: 2.758 local terms energy: -131.078561 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -484.473775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.473775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.046844 (E_RNA) where: Base-Base interactions energy: -352.819 where: short stacking energy: -132.558 Base-Backbone interact. energy: 3.966 local terms energy: -137.193785 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -608.263723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.263723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.445059 (E_RNA) where: Base-Base interactions energy: -445.964 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.001 local terms energy: -163.561372 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -607.702406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.702406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.860748 (E_RNA) where: Base-Base interactions energy: -442.674 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.001 local terms energy: -165.185678 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.529 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -596.653722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.878784 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.003 local terms energy: -162.221331 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -592.018702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.018702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168193 (E_RNA) where: Base-Base interactions energy: -438.739 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.001 local terms energy: -155.269381 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -583.199096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285823 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.000 local terms energy: -156.706255 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.799 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -581.638602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.638602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910928 (E_RNA) where: Base-Base interactions energy: -430.936 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.000 local terms energy: -150.974648 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -574.727629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.727629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.152454 (E_RNA) where: Base-Base interactions energy: -419.401 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.002 local terms energy: -155.749513 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -563.737959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.856324 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.003 local terms energy: -146.105809 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.920 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -496.757265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.757265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.720089 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -143.790 Base-Backbone interact. energy: 0.409 local terms energy: -127.409836 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -476.884149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.884149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.530771 (E_RNA) where: Base-Base interactions energy: -360.072 where: short stacking energy: -136.957 Base-Backbone interact. energy: 2.909 local terms energy: -122.367807 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -608.512834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.512834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.648105 (E_RNA) where: Base-Base interactions energy: -448.627 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.000 local terms energy: -160.040786 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -600.475553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.475553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.772312 (E_RNA) where: Base-Base interactions energy: -445.849 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.003 local terms energy: -155.222655 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -599.628257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.104484 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.000 local terms energy: -161.809414 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -596.044171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.044171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288220 (E_RNA) where: Base-Base interactions energy: -440.720 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.001 local terms energy: -155.566378 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -585.868069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.144650 (E_RNA) where: Base-Base interactions energy: -432.704 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.002 local terms energy: -153.438857 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -583.310816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.310816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380554 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.042 local terms energy: -150.187864 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.747 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -571.036824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.744477 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -157.843 Base-Backbone interact. energy: -0.168 local terms energy: -158.130334 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -48.846 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: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -565.477792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.477792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.635077 (E_RNA) where: Base-Base interactions energy: -419.716 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.003 local terms energy: -145.915216 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.580 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -527.793538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.793538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572624 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -147.186 Base-Backbone interact. energy: 1.707 local terms energy: -139.461140 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -482.690797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.690797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.474103 (E_RNA) where: Base-Base interactions energy: -359.768 where: short stacking energy: -124.785 Base-Backbone interact. energy: 5.247 local terms energy: -128.952434 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -609.064723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.306229 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -170.229282 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -595.009797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.009797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097090 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.003 local terms energy: -158.982068 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -594.437624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.437624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.965876 (E_RNA) where: Base-Base interactions energy: -438.721 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.242 local terms energy: -156.166471 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -588.212709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.212709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.382287 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -160.392 Base-Backbone interact. energy: -0.123 local terms energy: -158.042121 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -583.198040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.948723 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.001 local terms energy: -146.643816 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.369 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: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -575.231464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615568 (E_RNA) where: Base-Base interactions energy: -426.563 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.042 local terms energy: -149.009899 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.925 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: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -573.494962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.761635 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.281 local terms energy: -149.038796 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -49.956 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -573.519090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.519090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681868 (E_RNA) where: Base-Base interactions energy: -438.064 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.003 local terms energy: -135.615177 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -48.303 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: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -498.448163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.448163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.645722 (E_RNA) where: Base-Base interactions energy: -385.269 where: short stacking energy: -140.148 Base-Backbone interact. energy: 1.909 local terms energy: -115.285538 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -35.194 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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -495.072588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.072588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.547040 (E_RNA) where: Base-Base interactions energy: -371.445 where: short stacking energy: -126.406 Base-Backbone interact. energy: -0.700 local terms energy: -130.402053 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.978008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104069 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.002 local terms energy: -161.071587 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -50.104 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: 193 Temperature: 0.950000 Total energy: -596.237193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.408003 (E_RNA) where: Base-Base interactions energy: -444.338 where: short stacking energy: -175.282 Base-Backbone interact. energy: -0.005 local terms energy: -153.065116 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -595.845045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.845045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259216 (E_RNA) where: Base-Base interactions energy: -436.892 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.000 local terms energy: -161.400527 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -581.829085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.829085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211811 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.281 local terms energy: -147.890986 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -581.147091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.518375 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.001 local terms energy: -147.378829 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -45.486 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -578.636016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729715 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.026 local terms energy: -151.947605 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -561.116882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.475490 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.006 local terms energy: -138.465639 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -9.528 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -566.206196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705892 (E_RNA) where: Base-Base interactions energy: -421.513 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.159 local terms energy: -145.321802 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -512.062510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.062510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.770489 (E_RNA) where: Base-Base interactions energy: -386.721 where: short stacking energy: -140.431 Base-Backbone interact. energy: -0.681 local terms energy: -125.368827 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -492.050200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.050200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.223109 (E_RNA) where: Base-Base interactions energy: -359.732 where: short stacking energy: -127.880 Base-Backbone interact. energy: 2.636 local terms energy: -139.127300 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -40.847 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -608.127203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.127203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289754 (E_RNA) where: Base-Base interactions energy: -436.361 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.000 local terms energy: -171.970951 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.163 (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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -602.786776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.786776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.960395 (E_RNA) where: Base-Base interactions energy: -440.620 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.001 local terms energy: -164.283961 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -595.483383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.483383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860074 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.042 local terms energy: -158.621134 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -48.502 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: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -592.684776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.684776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708877 (E_RNA) where: Base-Base interactions energy: -436.857 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.001 local terms energy: -155.850346 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -578.785705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.785705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092229 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.563 local terms energy: -155.503726 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -582.705540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912707 (E_RNA) where: Base-Base interactions energy: -436.221 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.002 local terms energy: -146.690410 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -563.961362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.961362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.429863 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.001 local terms energy: -147.435901 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -563.661807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.661807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.958675 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.185 local terms energy: -140.934883 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -497.238885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.238885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.679646 (E_RNA) where: Base-Base interactions energy: -378.224 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.657 local terms energy: -119.798392 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -495.122272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.122272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.510527 (E_RNA) where: Base-Base interactions energy: -377.951 where: short stacking energy: -143.481 Base-Backbone interact. energy: 2.233 local terms energy: -120.792376 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -610.213683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.213683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533660 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.000 local terms energy: -167.304128 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -52.827 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -597.162760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.162760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534299 (E_RNA) where: Base-Base interactions energy: -432.625 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.122 local terms energy: -165.142314 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -594.909756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.909756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.288806 (E_RNA) where: Base-Base interactions energy: -444.386 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.002 local terms energy: -150.900365 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -587.264496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.264496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.469746 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.000 local terms energy: -148.105272 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -577.497708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.497708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906296 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.009 local terms energy: -153.886200 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.871 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: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -575.480175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.556830 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.000 local terms energy: -164.657939 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -564.120158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.120158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538556 (E_RNA) where: Base-Base interactions energy: -415.474 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.001 local terms energy: -149.660124 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -552.103056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.103056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576182 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.217 local terms energy: -139.050419 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -483.987529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.987529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.824001 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.616 local terms energy: -118.044280 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -10.406 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 3.836 (S_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: 195 Temperature: 1.350000 Total energy: -504.022477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.022477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.464610 (E_RNA) where: Base-Base interactions energy: -380.418 where: short stacking energy: -137.264 Base-Backbone interact. energy: 2.896 local terms energy: -126.943384 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -610.447537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.447537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588036 (E_RNA) where: Base-Base interactions energy: -445.424 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.002 local terms energy: -165.162020 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.808 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: 196 Temperature: 0.950000 Total energy: -606.326326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.326326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.051825 (E_RNA) where: Base-Base interactions energy: -439.074 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.001 local terms energy: -167.977398 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -599.397290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074986 (E_RNA) where: Base-Base interactions energy: -440.709 where: short stacking energy: -169.961 Base-Backbone interact. energy: -0.001 local terms energy: -159.365625 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -590.979929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.255085 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.002 local terms energy: -157.513403 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -582.799111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.578966 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.001 local terms energy: -150.822624 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -576.984989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386072 (E_RNA) where: Base-Base interactions energy: -432.509 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.245 local terms energy: -144.632379 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -572.674241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.674241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.360247 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.004 local terms energy: -148.377176 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -560.442628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.442628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815941 (E_RNA) where: Base-Base interactions energy: -415.805 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.001 local terms energy: -149.068235 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -505.402677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.402677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061727 (E_RNA) where: Base-Base interactions energy: -368.817 where: short stacking energy: -137.580 Base-Backbone interact. energy: -1.378 local terms energy: -135.866524 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -38.372 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: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -469.208532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.208532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.656457 (E_RNA) where: Base-Base interactions energy: -346.712 where: short stacking energy: -128.569 Base-Backbone interact. energy: 3.754 local terms energy: -131.697985 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -614.306248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.306248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.512103 (E_RNA) where: Base-Base interactions energy: -444.890 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.041 local terms energy: -170.019637 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.206 (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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -598.154668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.194274 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.054 local terms energy: -162.677517 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -603.609826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199969 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.005 local terms energy: -162.102723 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -49.469 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: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -581.455472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.455472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.811227 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.000 local terms energy: -162.596881 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -51.139 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: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -573.714939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.022520 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.003 local terms energy: -152.712204 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.078 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: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -575.971934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.971934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.369530 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.001 local terms energy: -157.478535 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -48.792 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -565.610444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.610444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786937 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.001 local terms energy: -147.067783 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -568.843329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.843329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327479 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -169.315 Base-Backbone interact. energy: 0.964 local terms energy: -155.443381 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -511.408518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.408518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.643023 (E_RNA) where: Base-Base interactions energy: -387.151 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.835 local terms energy: -123.657252 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -495.915086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.915086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.675086 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -135.206 Base-Backbone interact. energy: 2.913 local terms energy: -127.304998 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -36.548 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -613.315658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.315658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.504992 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -174.094 Base-Backbone interact. energy: -0.004 local terms energy: -171.130518 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -50.768 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: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -592.867043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.867043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980035 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.005 local terms energy: -160.951230 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.538 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -597.436071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.436071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.803154 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.414 local terms energy: -164.151830 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -590.028214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.028214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196462 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.002 local terms energy: -157.314896 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -50.412 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -580.522794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.522794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.717543 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.041 local terms energy: -145.249902 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -574.795678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.795678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.115418 (E_RNA) where: Base-Base interactions energy: -430.664 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.054 local terms energy: -144.397234 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -567.453841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.453841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926646 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.060 local terms energy: -152.445308 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -571.094813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458521 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.006 local terms energy: -148.223215 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -482.754275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.754275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.876134 (E_RNA) where: Base-Base interactions energy: -374.984 where: short stacking energy: -134.703 Base-Backbone interact. energy: 3.563 local terms energy: -116.455765 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -498.553742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.553742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.659495 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -132.650 Base-Backbone interact. energy: -0.663 local terms energy: -134.647946 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -33.988 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -612.362099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.362099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.478876 (E_RNA) where: Base-Base interactions energy: -438.941 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.000 local terms energy: -174.041294 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -594.545803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.545803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.786467 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -173.769 Base-Backbone interact. energy: -0.002 local terms energy: -157.535858 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -584.615413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.139860 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.002 local terms energy: -153.012834 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -46.081 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: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -597.772827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.772827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.443126 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -173.478 Base-Backbone interact. energy: -0.001 local terms energy: -158.043139 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -580.562408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.562408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.765458 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.048 local terms energy: -156.664532 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -586.156441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.156441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.298290 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.122 local terms energy: -149.434067 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -563.262783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403413 (E_RNA) where: Base-Base interactions energy: -403.111 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.272 local terms energy: -160.020652 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -49.520 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: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -569.662277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.662277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.845654 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.028 local terms energy: -148.858897 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -503.675137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.675137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.656130 (E_RNA) where: Base-Base interactions energy: -375.715 where: short stacking energy: -140.672 Base-Backbone interact. energy: 0.502 local terms energy: -131.443386 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -487.952232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.952232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.945623 (E_RNA) where: Base-Base interactions energy: -345.909 where: short stacking energy: -122.982 Base-Backbone interact. energy: -1.571 local terms energy: -141.465182 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -611.686721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.686721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.860623 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.001 local terms energy: -165.704359 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -52.082 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -601.839062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.839062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904077 (E_RNA) where: Base-Base interactions energy: -439.565 where: short stacking energy: -168.722 Base-Backbone interact. energy: 0.011 local terms energy: -162.350280 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -598.395959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.395959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.621639 (E_RNA) where: Base-Base interactions energy: -438.268 where: short stacking energy: -174.752 Base-Backbone interact. energy: -0.002 local terms energy: -160.351472 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -595.762550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.762550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056416 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.000 local terms energy: -156.955628 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -580.836412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.836412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.273073 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.631 local terms energy: -148.190259 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -578.227017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433461 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.004 local terms energy: -154.834459 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -567.719075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.144432 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.578 local terms energy: -152.378474 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -553.678838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.678838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.054037 (E_RNA) where: Base-Base interactions energy: -410.394 where: short stacking energy: -156.925 Base-Backbone interact. energy: -0.001 local terms energy: -143.659156 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -47.428 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: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -486.789647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.789647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.162520 (E_RNA) where: Base-Base interactions energy: -364.442 where: short stacking energy: -132.598 Base-Backbone interact. energy: -0.441 local terms energy: -122.279210 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -35.787 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: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -494.726418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.726418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789014 (E_RNA) where: Base-Base interactions energy: -373.049 where: short stacking energy: -135.626 Base-Backbone interact. energy: 2.313 local terms energy: -128.052705 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 4.063 (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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -613.862488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.862488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.901915 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.656 local terms energy: -173.695603 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -51.147 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -606.350032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.350032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532295 (E_RNA) where: Base-Base interactions energy: -440.450 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.033 local terms energy: -167.103187 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -588.787403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.787403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.075299 (E_RNA) where: Base-Base interactions energy: -425.068 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.295 local terms energy: -163.712607 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.530610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.530610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.734862 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.001 local terms energy: -150.988728 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -582.566001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.566001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.717256 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.009 local terms energy: -156.390327 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -567.217865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.217865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.395458 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.622 local terms energy: -153.731787 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.516 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: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -574.625448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.625448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.946973 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.004 local terms energy: -146.557459 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -554.311723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.311723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523653 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -156.490 Base-Backbone interact. energy: -0.042 local terms energy: -142.236885 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -483.934456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.934456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.124145 (E_RNA) where: Base-Base interactions energy: -363.716 where: short stacking energy: -137.708 Base-Backbone interact. energy: -0.590 local terms energy: -123.818174 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -489.787698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.787698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.962896 (E_RNA) where: Base-Base interactions energy: -369.358 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.631 local terms energy: -120.974536 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -613.449665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.449665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.761609 (E_RNA) where: Base-Base interactions energy: -436.777 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.001 local terms energy: -176.984349 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -52.908 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: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -614.820739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.820739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.079176 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -172.978 Base-Backbone interact. energy: -0.001 local terms energy: -168.184692 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -588.156387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.156387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546347 (E_RNA) where: Base-Base interactions energy: -437.995 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.003 local terms energy: -150.548631 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -587.797396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269574 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -165.646 Base-Backbone interact. energy: -0.592 local terms energy: -157.974013 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.312 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -593.103755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.103755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334139 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -165.997 Base-Backbone interact. energy: 1.233 local terms energy: -165.773397 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.013 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: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -580.300718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340370 (E_RNA) where: Base-Base interactions energy: -423.820 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.069 local terms energy: -156.451290 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.962 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -570.612160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.612160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.855378 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.011 local terms energy: -146.588085 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.508 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: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -578.762883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.762883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.073850 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -164.483 Base-Backbone interact. energy: -0.007 local terms energy: -149.280715 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -489.230648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.230648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.579743 (E_RNA) where: Base-Base interactions energy: -359.942 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.186 local terms energy: -134.451826 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -476.405342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.405342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.443790 (E_RNA) where: Base-Base interactions energy: -350.553 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.996 local terms energy: -126.894772 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 2.038 (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: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -612.795393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.795393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.979340 (E_RNA) where: Base-Base interactions energy: -442.860 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.000 local terms energy: -170.119292 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -53.309 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: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -598.265888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.323950 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.003 local terms energy: -159.425771 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -608.477344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.477344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.995138 (E_RNA) where: Base-Base interactions energy: -448.112 where: short stacking energy: -177.821 Base-Backbone interact. energy: -0.042 local terms energy: -160.841771 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -49.920 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: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -592.343749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.343749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.709277 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.000 local terms energy: -155.358795 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.407 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -584.639511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.639511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.047917 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.001 local terms energy: -158.557885 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -579.147582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.147582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.199335 (E_RNA) where: Base-Base interactions energy: -432.047 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.003 local terms energy: -147.149222 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -565.243001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.243001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624695 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.002 local terms energy: -150.348549 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.247 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: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -572.762419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266803 (E_RNA) where: Base-Base interactions energy: -429.498 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.001 local terms energy: -143.768287 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -507.613139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.613139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.243150 (E_RNA) where: Base-Base interactions energy: -377.449 where: short stacking energy: -140.421 Base-Backbone interact. energy: -0.755 local terms energy: -132.038853 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 2.630 (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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -494.254719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.254719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348318 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -130.612 Base-Backbone interact. energy: 1.832 local terms energy: -133.062785 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -622.547414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.547414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.597406 (E_RNA) where: Base-Base interactions energy: -451.486 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.001 local terms energy: -172.209691 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -608.745034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.745034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.825915 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.005 local terms energy: -168.651752 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -599.650693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.650693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.881821 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.001 local terms energy: -164.954428 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -587.950654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.056672 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.050 local terms energy: -153.295640 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -581.320616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.320616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672266 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.001 local terms energy: -157.805890 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -49.583 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: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -568.376812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.376812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558611 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.017 local terms energy: -151.497437 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -569.161773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495669 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -158.805 Base-Backbone interact. energy: -0.290 local terms energy: -144.665791 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -48.679 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -566.182089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.530693 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.400 local terms energy: -149.228017 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -510.834815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.834815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.285169 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -138.200 Base-Backbone interact. energy: 1.879 local terms energy: -130.881387 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -486.487447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.487447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.180010 (E_RNA) where: Base-Base interactions energy: -362.531 where: short stacking energy: -124.615 Base-Backbone interact. energy: 5.114 local terms energy: -129.763002 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -39.764 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -604.920146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.920146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466233 (E_RNA) where: Base-Base interactions energy: -446.541 where: short stacking energy: -175.062 Base-Backbone interact. energy: -0.001 local terms energy: -158.923824 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -52.029 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: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -604.923949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.923949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.988830 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.002 local terms energy: -162.817510 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -594.680287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.680287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825944 (E_RNA) where: Base-Base interactions energy: -433.756 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.000 local terms energy: -161.070208 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -590.853192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.853192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123328 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -161.596 Base-Backbone interact. energy: 0.055 local terms energy: -158.529675 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -51.389 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: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -584.085547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.729686 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.126 local terms energy: -150.416767 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -50.395 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: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -579.161790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.652743 (E_RNA) where: Base-Base interactions energy: -420.334 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.002 local terms energy: -159.316798 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -566.783895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.783895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.117413 (E_RNA) where: Base-Base interactions energy: -419.932 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.304 local terms energy: -146.880897 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -49.078 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: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -490.431798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.431798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.742023 (E_RNA) where: Base-Base interactions energy: -358.952 where: short stacking energy: -128.839 Base-Backbone interact. energy: 0.275 local terms energy: -134.065530 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 2.310 (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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -573.864686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.864686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341866 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.491 local terms energy: -151.437773 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -507.105869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.105869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.668610 (E_RNA) where: Base-Base interactions energy: -381.198 where: short stacking energy: -138.691 Base-Backbone interact. energy: -0.331 local terms energy: -130.140311 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 4.563 (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: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -609.590861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.608535 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.004 local terms energy: -168.265029 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.742 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: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -600.258661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.258661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.845415 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.007 local terms energy: -158.422894 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -51.916 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -591.198947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.198947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627308 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.041 local terms energy: -160.313216 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -51.647 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -591.933465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.933465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203550 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.001 local terms energy: -155.659700 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -585.516837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.516837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945602 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.001 local terms energy: -160.846463 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -587.518405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.518405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.872201 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -164.632 Base-Backbone interact. energy: 0.021 local terms energy: -157.657192 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.354 (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: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -570.432825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515733 (E_RNA) where: Base-Base interactions energy: -422.791 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.026 local terms energy: -149.291219 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -493.928728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.928728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.143724 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -130.834 Base-Backbone interact. energy: -0.795 local terms energy: -122.587344 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 3.215 (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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -567.843480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.843480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.549778 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.003 local terms energy: -139.924923 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -52.324 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -490.017460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.017460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.833540 (E_RNA) where: Base-Base interactions energy: -365.406 where: short stacking energy: -139.014 Base-Backbone interact. energy: 1.817 local terms energy: -127.243899 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -614.228895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.228895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.445670 (E_RNA) where: Base-Base interactions energy: -445.069 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.043 local terms energy: -169.333916 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -599.145949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.145949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.499112 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -167.734908 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -587.343238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.343238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.524460 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.299 local terms energy: -148.351352 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -47.044 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: 207 Temperature: 1.050000 Total energy: -594.167380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.657880 (E_RNA) where: Base-Base interactions energy: -435.578 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.399 local terms energy: -158.680787 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -577.602246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.721554 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.005 local terms energy: -145.813992 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -48.271 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: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -578.594128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.594128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.952836 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.010 local terms energy: -155.661043 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.951 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -573.414854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.414854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.606542 (E_RNA) where: Base-Base interactions energy: -430.806 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.055 local terms energy: -142.746211 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -570.655473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.655473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.847193 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.631 local terms energy: -155.972295 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -497.332856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.332856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.461940 (E_RNA) where: Base-Base interactions energy: -370.784 where: short stacking energy: -142.590 Base-Backbone interact. energy: -0.210 local terms energy: -128.468837 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -477.364147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.364147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.125110 (E_RNA) where: Base-Base interactions energy: -362.540 where: short stacking energy: -125.946 Base-Backbone interact. energy: 1.150 local terms energy: -119.735444 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -609.860841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.860841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032078 (E_RNA) where: Base-Base interactions energy: -444.907 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.001 local terms energy: -165.123328 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -596.331035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.331035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.515694 (E_RNA) where: Base-Base interactions energy: -435.133 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.002 local terms energy: -162.121534 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -599.580571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.580571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.669668 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.002 local terms energy: -166.768434 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -51.131 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: 8 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -585.692275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.692275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803703 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -167.864 Base-Backbone interact. energy: 0.389 local terms energy: -157.095913 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -49.628 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: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -582.571274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.700180 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.002 local terms energy: -155.477398 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -572.562786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.753433 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -153.334 Base-Backbone interact. energy: 0.001 local terms energy: -156.901564 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -575.722428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490010 (E_RNA) where: Base-Base interactions energy: -432.888 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.003 local terms energy: -143.598798 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.808 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -563.868464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.868464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.450441 (E_RNA) where: Base-Base interactions energy: -413.593 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.588 local terms energy: -150.269133 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -498.938283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.938283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.625403 (E_RNA) where: Base-Base interactions energy: -375.848 where: short stacking energy: -137.637 Base-Backbone interact. energy: 2.887 local terms energy: -127.663722 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -481.108430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.108430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.554390 (E_RNA) where: Base-Base interactions energy: -360.465 where: short stacking energy: -133.887 Base-Backbone interact. energy: 0.756 local terms energy: -124.845395 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 3.446 (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: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.063232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.063232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187516 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -170.588 Base-Backbone interact. energy: -0.004 local terms energy: -169.724335 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -50.607 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -600.259463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578898 (E_RNA) where: Base-Base interactions energy: -445.523 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.002 local terms energy: -155.054267 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -591.355319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.582041 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.003 local terms energy: -155.684654 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -49.732 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: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -593.152889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617518 (E_RNA) where: Base-Base interactions energy: -437.993 where: short stacking energy: -171.709 Base-Backbone interact. energy: -0.003 local terms energy: -155.621109 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -573.613538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.613538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.265664 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -159.986 Base-Backbone interact. energy: 1.164 local terms energy: -154.735362 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -570.420910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.420910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.827229 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -163.761 Base-Backbone interact. energy: 0.078 local terms energy: -151.150535 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -576.651168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.651168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.861546 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.002 local terms energy: -151.723069 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -574.897284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.200489 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.001 local terms energy: -148.319133 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -508.785034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.785034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.094881 (E_RNA) where: Base-Base interactions energy: -376.048 where: short stacking energy: -138.729 Base-Backbone interact. energy: 0.987 local terms energy: -135.034067 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -477.999094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.999094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.334879 (E_RNA) where: Base-Base interactions energy: -353.524 where: short stacking energy: -138.722 Base-Backbone interact. energy: 1.802 local terms energy: -129.612115 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -611.925892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.925892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.034556 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.002 local terms energy: -169.237108 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -51.441 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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -606.898500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.898500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930904 (E_RNA) where: Base-Base interactions energy: -444.572 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.239 local terms energy: -162.119601 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -593.286195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.286195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.342504 (E_RNA) where: Base-Base interactions energy: -445.161 where: short stacking energy: -169.688 Base-Backbone interact. energy: 0.303 local terms energy: -148.502589 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -584.337008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.477581 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.004 local terms energy: -153.944716 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -50.363 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: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -593.065514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.341566 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.006 local terms energy: -163.277465 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -576.344478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.690120 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.001 local terms energy: -153.737625 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -559.541871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.239737 (E_RNA) where: Base-Base interactions energy: -406.900 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.123 local terms energy: -153.217321 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -560.003855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.505646 (E_RNA) where: Base-Base interactions energy: -417.062 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.240 local terms energy: -143.203005 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -47.932 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -498.032220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.032220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.912059 (E_RNA) where: Base-Base interactions energy: -370.587 where: short stacking energy: -134.009 Base-Backbone interact. energy: 1.308 local terms energy: -129.633057 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -39.874 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: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -478.838475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.838475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.467373 (E_RNA) where: Base-Base interactions energy: -352.454 where: short stacking energy: -131.115 Base-Backbone interact. energy: -0.809 local terms energy: -128.204715 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 2.629 (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: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -607.510262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681867 (E_RNA) where: Base-Base interactions energy: -444.630 where: short stacking energy: -175.083 Base-Backbone interact. energy: -0.123 local terms energy: -162.928404 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -605.218161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.218161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.405928 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.211 local terms energy: -169.204036 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -603.228862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.228862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.305438 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.004 local terms energy: -158.422733 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -593.389477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.559185 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.001 local terms energy: -156.024669 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -591.272141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.612092 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -166.870 Base-Backbone interact. energy: -0.000 local terms energy: -161.920318 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -568.911053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.911053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.233009 (E_RNA) where: Base-Base interactions energy: -417.020 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.003 local terms energy: -152.209548 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -574.940687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.333115 (E_RNA) where: Base-Base interactions energy: -426.709 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.020 local terms energy: -149.430494 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -505.926000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.926000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.748916 (E_RNA) where: Base-Base interactions energy: -368.334 where: short stacking energy: -129.073 Base-Backbone interact. energy: 1.483 local terms energy: -139.898047 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -557.437406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699949 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.049 local terms energy: -149.811639 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -47.873 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: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -486.000754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.000754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.856608 (E_RNA) where: Base-Base interactions energy: -368.076 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.471 local terms energy: -120.309441 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.402461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.402461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.513522 (E_RNA) where: Base-Base interactions energy: -441.160 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.007 local terms energy: -163.346536 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.445 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: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -596.328793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.328793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.368580 (E_RNA) where: Base-Base interactions energy: -438.562 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.043 local terms energy: -157.764359 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -48.873 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -585.792884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.792884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.332646 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.001 local terms energy: -162.462254 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -576.197412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.197412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.564805 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.003 local terms energy: -151.286416 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -49.296 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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -587.285370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.285370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459907 (E_RNA) where: Base-Base interactions energy: -428.466 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.001 local terms energy: -158.993342 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -584.757110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.757110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.017733 (E_RNA) where: Base-Base interactions energy: -432.620 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.127 local terms energy: -152.271173 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -568.218111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413085 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.003 local terms energy: -151.498191 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -508.400970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.400970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.645902 (E_RNA) where: Base-Base interactions energy: -372.317 where: short stacking energy: -139.764 Base-Backbone interact. energy: 1.013 local terms energy: -137.342778 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -39.133 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: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -568.063684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.063684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418571 (E_RNA) where: Base-Base interactions energy: -415.917 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.010 local terms energy: -152.491963 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -483.429058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.429058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.088422 (E_RNA) where: Base-Base interactions energy: -364.922 where: short stacking energy: -133.267 Base-Backbone interact. energy: -0.438 local terms energy: -122.728260 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -610.414673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.414673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.561622 (E_RNA) where: Base-Base interactions energy: -442.490 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.126 local terms energy: -170.296523 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -601.534409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.534409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.601133 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.000 local terms energy: -159.987527 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -48.531 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -595.984906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.130667 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.005 local terms energy: -162.761231 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -48.974 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -578.168596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.450399 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.002 local terms energy: -155.809431 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -45.264 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -583.660273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765571 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.002 local terms energy: -157.852909 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -581.015589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.015589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407284 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.001 local terms energy: -156.871988 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -574.823384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.177033 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -162.021 Base-Backbone interact. energy: 1.209 local terms energy: -153.785756 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -569.044986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386995 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.028 local terms energy: -152.432791 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -509.505261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.505261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.907370 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -147.040 Base-Backbone interact. energy: 6.619 local terms energy: -134.969512 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 5.402 (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: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -488.874378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.874378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.172055 (E_RNA) where: Base-Base interactions energy: -353.785 where: short stacking energy: -139.959 Base-Backbone interact. energy: 0.149 local terms energy: -139.535329 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.271928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.271928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.406800 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -176.044 Base-Backbone interact. energy: -0.002 local terms energy: -163.625250 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.492 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: 214 Temperature: 0.950000 Total energy: -607.883330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.883330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.416287 (E_RNA) where: Base-Base interactions energy: -449.939 where: short stacking energy: -174.740 Base-Backbone interact. energy: -0.002 local terms energy: -158.784053 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -598.804694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.804694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.287060 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.001 local terms energy: -158.253342 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -51.416 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: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -575.771613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.771613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.841833 (E_RNA) where: Base-Base interactions energy: -434.485 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.047 local terms energy: -142.106882 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -587.084064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115342 (E_RNA) where: Base-Base interactions energy: -437.633 where: short stacking energy: -169.000 Base-Backbone interact. energy: -0.002 local terms energy: -149.623377 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -580.539032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.539032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344595 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.289 local terms energy: -157.379440 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -566.944715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.617907 (E_RNA) where: Base-Base interactions energy: -412.627 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.004 local terms energy: -154.987370 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -567.279644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.279644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.576469 (E_RNA) where: Base-Base interactions energy: -427.921 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.001 local terms energy: -139.654700 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -500.397004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.397004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.931295 (E_RNA) where: Base-Base interactions energy: -369.979 where: short stacking energy: -139.404 Base-Backbone interact. energy: -0.461 local terms energy: -133.491165 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -469.315315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.315315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.256623 (E_RNA) where: Base-Base interactions energy: -350.512 where: short stacking energy: -125.186 Base-Backbone interact. energy: 0.266 local terms energy: -121.011011 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -604.141809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.141809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.266674 (E_RNA) where: Base-Base interactions energy: -434.542 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.122 local terms energy: -169.602355 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -50.877 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -607.108885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.108885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320435 (E_RNA) where: Base-Base interactions energy: -441.011 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.001 local terms energy: -166.308637 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -51.277 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -594.002256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.002256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421486 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.372 local terms energy: -154.377022 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -600.134240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.134240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.220405 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.000 local terms energy: -164.882638 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -573.379425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514059 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -160.602 Base-Backbone interact. energy: -0.001 local terms energy: -158.396461 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -572.547078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.547078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893157 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -157.762 Base-Backbone interact. energy: -0.611 local terms energy: -153.773680 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -572.144781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.325571 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.001 local terms energy: -152.105161 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -561.089178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.089178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.518711 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.004 local terms energy: -142.147490 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -494.201170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.201170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.431813 (E_RNA) where: Base-Base interactions energy: -370.430 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.078 local terms energy: -124.923535 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -469.572769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.572769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.001348 (E_RNA) where: Base-Base interactions energy: -352.411 where: short stacking energy: -128.237 Base-Backbone interact. energy: -0.982 local terms energy: -120.607988 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -609.883123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.883123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.038313 (E_RNA) where: Base-Base interactions energy: -446.556 where: short stacking energy: -176.693 Base-Backbone interact. energy: -0.001 local terms energy: -163.481056 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -52.383 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: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -602.919699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220124 (E_RNA) where: Base-Base interactions energy: -443.625 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.001 local terms energy: -159.594805 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -599.588904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.588904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.802822 (E_RNA) where: Base-Base interactions energy: -438.875 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.129 local terms energy: -160.798344 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.158 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: 216 Temperature: 1.050000 Total energy: -588.424006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.424006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.570596 (E_RNA) where: Base-Base interactions energy: -435.006 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.010 local terms energy: -154.530816 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -572.425378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.425378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.062926 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.582 local terms energy: -143.572219 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -574.816118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.816118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.020857 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.004 local terms energy: -150.410631 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -46.476 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: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -562.143548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.143548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.616544 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.005 local terms energy: -146.311983 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -559.311100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.311100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.948765 (E_RNA) where: Base-Base interactions energy: -415.662 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.047 local terms energy: -144.239721 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -501.956664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.956664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.881158 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.170 local terms energy: -134.673713 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -39.516 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: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -479.994971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.994971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.800257 (E_RNA) where: Base-Base interactions energy: -360.597 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.764 local terms energy: -119.439039 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -37.423 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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -604.199523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.199523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.581810 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.001 local terms energy: -158.983999 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -607.578243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.578243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.719766 (E_RNA) where: Base-Base interactions energy: -445.373 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.297 local terms energy: -162.049324 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -594.994541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.054821 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.006 local terms energy: -158.964473 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -52.007 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -587.762189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.762189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.808580 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.041 local terms energy: -157.157988 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.005 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -582.554538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.554538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.768201 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.006 local terms energy: -156.141174 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -47.601 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -568.853588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.853588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.971079 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.073 local terms energy: -149.216876 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -581.600372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.600372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.949516 (E_RNA) where: Base-Base interactions energy: -434.235 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.013 local terms energy: -149.322318 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -557.162098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.673741 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.009 local terms energy: -135.015540 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -47.491 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: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -505.584722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.584722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.524769 (E_RNA) where: Base-Base interactions energy: -385.233 where: short stacking energy: -142.509 Base-Backbone interact. energy: 1.278 local terms energy: -122.569799 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -482.364364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.364364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.489470 (E_RNA) where: Base-Base interactions energy: -346.468 where: short stacking energy: -128.108 Base-Backbone interact. energy: 1.371 local terms energy: -139.391646 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -616.646960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.646960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.850613 (E_RNA) where: Base-Base interactions energy: -447.651 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.001 local terms energy: -169.198708 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -50.128 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: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -600.895367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003191 (E_RNA) where: Base-Base interactions energy: -445.229 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.001 local terms energy: -155.772270 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -601.137842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.137842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.397969 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.157 local terms energy: -168.458176 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.254 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -586.648834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.851841 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.213 local terms energy: -150.506762 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -47.741 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -569.490079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.490079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823072 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.402 local terms energy: -138.747229 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -569.783956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.783956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302205 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.042 local terms energy: -152.021114 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -570.729216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.729216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.979989 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.241 local terms energy: -152.591135 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -555.234040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.841329 (E_RNA) where: Base-Base interactions energy: -406.320 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.003 local terms energy: -149.737413 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -492.918002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.918002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.634773 (E_RNA) where: Base-Base interactions energy: -363.154 where: short stacking energy: -132.732 Base-Backbone interact. energy: -0.659 local terms energy: -131.821770 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -493.370679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.370679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.264934 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -145.162 Base-Backbone interact. energy: 1.781 local terms energy: -125.630831 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -610.937994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.937994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.007922 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.158 local terms energy: -169.896160 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -52.083 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -605.396885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.396885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.473642 (E_RNA) where: Base-Base interactions energy: -446.879 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.242 local terms energy: -158.352634 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -607.345136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.351783 (E_RNA) where: Base-Base interactions energy: -444.912 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.001 local terms energy: -162.438956 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -580.966522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.966522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.361535 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.001 local terms energy: -149.799229 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -593.711194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.830940 (E_RNA) where: Base-Base interactions energy: -443.264 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.000 local terms energy: -150.566228 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -579.836330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.836330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.966852 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.011 local terms energy: -151.323261 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -47.355 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -564.951181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.951181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473022 (E_RNA) where: Base-Base interactions energy: -413.274 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.102 local terms energy: -152.097113 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -575.310011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.671354 (E_RNA) where: Base-Base interactions energy: -419.061 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.168 local terms energy: -156.847053 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -499.831491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.831491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.635115 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -137.789 Base-Backbone interact. energy: 3.328 local terms energy: -128.501217 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -481.108014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.108014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.764881 (E_RNA) where: Base-Base interactions energy: -355.520 where: short stacking energy: -134.508 Base-Backbone interact. energy: -0.038 local terms energy: -128.207234 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -616.107269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.107269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.493965 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -175.363 Base-Backbone interact. energy: -0.001 local terms energy: -176.910127 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -606.936546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.193078 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.239 local terms energy: -173.832100 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -51.169 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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -599.487888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.487888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.028248 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -171.666 Base-Backbone interact. energy: -0.002 local terms energy: -162.261654 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -584.610601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.610601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984562 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.000 local terms energy: -159.016271 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.469 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: 220 Temperature: 1.100000 Total energy: -598.499919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.499919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559974 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.004 local terms energy: -164.385821 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -570.790434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.790434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.400285 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.571 local terms energy: -151.301815 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -564.356983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.356983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.912242 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.012 local terms energy: -145.188051 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -570.432543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.664079 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.197 local terms energy: -149.336514 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -485.327772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.479653 (E_RNA) where: Base-Base interactions energy: -365.095 where: short stacking energy: -136.787 Base-Backbone interact. energy: 0.624 local terms energy: -123.008644 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -496.503823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.503823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.659202 (E_RNA) where: Base-Base interactions energy: -380.192 where: short stacking energy: -137.924 Base-Backbone interact. energy: 1.476 local terms energy: -118.943675 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -612.640365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.640365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.188499 (E_RNA) where: Base-Base interactions energy: -436.021 where: short stacking energy: -174.536 Base-Backbone interact. energy: -0.001 local terms energy: -177.167098 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -601.886290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.362801 (E_RNA) where: Base-Base interactions energy: -439.579 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.001 local terms energy: -164.001177 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -596.579091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.579091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.737841 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.000 local terms energy: -158.015579 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -49.249 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: 221 Temperature: 1.050000 Total energy: -587.140367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.313070 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.078 local terms energy: -158.609489 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -50.086 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: 221 Temperature: 1.100000 Total energy: -571.932513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200285 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.053 local terms energy: -146.511535 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -585.084556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.084556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.426563 (E_RNA) where: Base-Base interactions energy: -429.846 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.738 local terms energy: -154.842220 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -570.695957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734195 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.003 local terms energy: -150.458822 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.601 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: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -564.000052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.000052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115295 (E_RNA) where: Base-Base interactions energy: -426.793 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.002 local terms energy: -137.319986 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -10.189 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -483.370702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.370702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.931751 (E_RNA) where: Base-Base interactions energy: -357.908 where: short stacking energy: -135.659 Base-Backbone interact. energy: -0.713 local terms energy: -127.310522 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -494.942552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.942552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.767086 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.858 local terms energy: -125.870093 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.745 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: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -609.160046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.160046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.780925 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -175.224 Base-Backbone interact. energy: -0.002 local terms energy: -167.970563 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -598.314422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.314422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.472303 (E_RNA) where: Base-Base interactions energy: -444.391 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.008 local terms energy: -154.073673 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -48.550 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: 222 Temperature: 1.000000 Total energy: -594.442150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.442150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.523266 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.004 local terms energy: -161.486434 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -589.844094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.844094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.027230 (E_RNA) where: Base-Base interactions energy: -435.009 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.002 local terms energy: -155.016493 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -568.489406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.934360 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -163.495 Base-Backbone interact. energy: -0.040 local terms energy: -144.904076 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -570.860967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.860967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.982116 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.002 local terms energy: -150.084574 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -564.957432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065169 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.001 local terms energy: -134.299499 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -47.949 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: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -582.756302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869942 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.165 local terms energy: -160.961384 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -52.810 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: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -514.598118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.598118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.795027 (E_RNA) where: Base-Base interactions energy: -376.962 where: short stacking energy: -136.062 Base-Backbone interact. energy: -0.080 local terms energy: -138.753159 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -455.654425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.654425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.654832 (E_RNA) where: Base-Base interactions energy: -327.959 where: short stacking energy: -120.526 Base-Backbone interact. energy: -0.504 local terms energy: -130.192161 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -614.594629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.594629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.703272 (E_RNA) where: Base-Base interactions energy: -449.290 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.000 local terms energy: -165.413033 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -603.187584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.187584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.350716 (E_RNA) where: Base-Base interactions energy: -437.976 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.012 local terms energy: -165.362970 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -52.192 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -601.062571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.062571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.573425 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.007 local terms energy: -161.369764 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -49.326 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: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -591.263437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.263437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579160 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.001 local terms energy: -158.473324 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -585.667359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.667359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.870622 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.002 local terms energy: -154.609071 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -579.191806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.191806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.407512 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.571 local terms energy: -144.064910 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.670 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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -569.187694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.187694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826769 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.004 local terms energy: -154.969923 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.639 (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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -572.697766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.697766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.246212 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.046 local terms energy: -162.394564 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.112 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: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -506.950727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.950727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.879628 (E_RNA) where: Base-Base interactions energy: -389.347 where: short stacking energy: -140.281 Base-Backbone interact. energy: -0.312 local terms energy: -119.221181 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 1.929 (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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -437.323910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.323910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.485261 (E_RNA) where: Base-Base interactions energy: -324.583 where: short stacking energy: -115.678 Base-Backbone interact. energy: 0.389 local terms energy: -116.291377 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -32.489 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -601.985663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.985663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.239982 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.000 local terms energy: -164.748547 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -605.196811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.196811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.566590 (E_RNA) where: Base-Base interactions energy: -441.467 where: short stacking energy: -175.033 Base-Backbone interact. energy: -0.001 local terms energy: -164.098126 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.067 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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -603.659515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.659515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.060559 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.122 local terms energy: -170.015257 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -51.488 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -592.573338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.919072 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -161.519 Base-Backbone interact. energy: -0.000 local terms energy: -158.779199 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -575.798965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.798965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347090 (E_RNA) where: Base-Base interactions energy: -431.146 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.005 local terms energy: -145.209281 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -567.381199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771849 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.008 local terms energy: -149.994643 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -577.300074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.300074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608446 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.006 local terms energy: -161.776912 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -572.418861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.418861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.975978 (E_RNA) where: Base-Base interactions energy: -412.086 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.919 local terms energy: -159.971276 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -515.408669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.408669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.112495 (E_RNA) where: Base-Base interactions energy: -375.709 where: short stacking energy: -134.283 Base-Backbone interact. energy: 0.166 local terms energy: -140.569614 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -40.325 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: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -408.414273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.414273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.647750 (E_RNA) where: Base-Base interactions energy: -291.499 where: short stacking energy: -110.146 Base-Backbone interact. energy: 0.882 local terms energy: -121.030501 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -615.852104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.852104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.953791 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.006 local terms energy: -168.797071 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -601.479924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.479924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.504837 (E_RNA) where: Base-Base interactions energy: -442.706 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.000 local terms energy: -158.798884 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -50.597 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: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -603.341221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.341221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.389740 (E_RNA) where: Base-Base interactions energy: -438.433 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.001 local terms energy: -164.955553 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -52.618 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: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -596.392526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.533610 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.006 local terms energy: -165.547915 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -48.950 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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -574.317481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.757536 (E_RNA) where: Base-Base interactions energy: -426.808 where: short stacking energy: -167.081 Base-Backbone interact. energy: -0.017 local terms energy: -149.634778 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -566.925723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.097222 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.001 local terms energy: -148.098784 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -575.915479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.915479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006013 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.045 local terms energy: -151.544731 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -47.519 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -512.057844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.057844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.404036 (E_RNA) where: Base-Base interactions energy: -381.501 where: short stacking energy: -142.301 Base-Backbone interact. energy: -0.388 local terms energy: -131.515357 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -554.283341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.283341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.264787 (E_RNA) where: Base-Base interactions energy: -413.474 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.290 local terms energy: -141.500674 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -432.390157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.390157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.397173 (E_RNA) where: Base-Base interactions energy: -320.312 where: short stacking energy: -126.130 Base-Backbone interact. energy: -0.686 local terms energy: -116.398846 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -604.624462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.624462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.734838 (E_RNA) where: Base-Base interactions energy: -448.022 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.005 local terms energy: -156.708381 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -603.230235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.230235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.474289 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.001 local terms energy: -158.824309 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -598.166353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296977 (E_RNA) where: Base-Base interactions energy: -439.230 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.023 local terms energy: -159.061422 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -587.725092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.725092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770118 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.002 local terms energy: -161.139920 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.997 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: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -586.499217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.731363 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -169.041 Base-Backbone interact. energy: 0.627 local terms energy: -152.326539 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -569.300257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.300257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.478872 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.003 local terms energy: -143.296146 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -561.310031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.310031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395859 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.001 local terms energy: -143.733172 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -513.650437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.650437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.595599 (E_RNA) where: Base-Base interactions energy: -380.333 where: short stacking energy: -142.249 Base-Backbone interact. energy: 3.537 local terms energy: -137.799679 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -560.373319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.373319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699873 (E_RNA) where: Base-Base interactions energy: -415.026 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.002 local terms energy: -145.760241 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -423.783288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.783288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.502227 (E_RNA) where: Base-Base interactions energy: -316.484 where: short stacking energy: -119.696 Base-Backbone interact. energy: 0.111 local terms energy: -114.128882 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -602.731547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.731547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.782829 (E_RNA) where: Base-Base interactions energy: -443.138 where: short stacking energy: -171.971 Base-Backbone interact. energy: -0.005 local terms energy: -159.639400 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -598.930610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.413872 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.000 local terms energy: -166.851494 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -591.122041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.370470 (E_RNA) where: Base-Base interactions energy: -434.037 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.001 local terms energy: -158.278184 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -589.532231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.782638 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.244 local terms energy: -156.110827 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -578.052759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.052759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.372769 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.004 local terms energy: -146.747238 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -557.216946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.216946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.216638 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.159 local terms energy: -138.992068 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 1.000 (S_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: 227 Temperature: 1.200000 Total energy: -556.692438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806265 (E_RNA) where: Base-Base interactions energy: -411.786 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.344 local terms energy: -147.042753 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -575.892402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.892402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.024977 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.577 local terms energy: -143.093313 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -50.100 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -508.892759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.892759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.276724 (E_RNA) where: Base-Base interactions energy: -377.908 where: short stacking energy: -134.942 Base-Backbone interact. energy: 1.306 local terms energy: -133.674690 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -436.779340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.779340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.917971 (E_RNA) where: Base-Base interactions energy: -325.651 where: short stacking energy: -130.781 Base-Backbone interact. energy: -0.004 local terms energy: -117.267620 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -595.921946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993575 (E_RNA) where: Base-Base interactions energy: -437.757 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.001 local terms energy: -158.235891 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.844 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: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -604.883256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.883256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.081820 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.001 local terms energy: -165.058659 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.836 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: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -586.032775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.032775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592260 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.002 local terms energy: -155.719286 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.411 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -586.637270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.637270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.193927 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.003 local terms energy: -157.423940 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -577.809544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.809544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232824 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.165 local terms energy: -156.824880 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -570.466595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.466595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890494 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.000 local terms energy: -153.177717 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -47.895 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: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -575.868628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.868628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.072135 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.020 local terms energy: -155.445542 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -556.848415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.848415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.308564 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -161.191 Base-Backbone interact. energy: 0.402 local terms energy: -143.507782 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -49.541 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: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -505.614009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.614009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.972091 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -145.042 Base-Backbone interact. energy: 2.599 local terms energy: -126.612910 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -460.145238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.145238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.189798 (E_RNA) where: Base-Base interactions energy: -342.425 where: short stacking energy: -130.054 Base-Backbone interact. energy: 1.436 local terms energy: -121.516472 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -595.253316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.253316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399449 (E_RNA) where: Base-Base interactions energy: -435.527 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.159 local terms energy: -159.713255 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.840 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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -607.413474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.413474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.531756 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.000 local terms energy: -161.197119 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -598.957516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.957516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.068437 (E_RNA) where: Base-Base interactions energy: -444.759 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.007 local terms energy: -154.302205 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -583.271366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.271366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.779508 (E_RNA) where: Base-Base interactions energy: -422.826 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.005 local terms energy: -160.949374 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.759 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: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -582.852700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.852700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187436 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.575 local terms energy: -155.850583 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -48.780 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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -563.985596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.985596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.453977 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.001 local terms energy: -146.657127 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -47.742 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: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -571.345999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.345999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.464049 (E_RNA) where: Base-Base interactions energy: -421.401 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.001 local terms energy: -150.062254 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -47.479 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: 229 Temperature: 1.250000 Total energy: -574.184123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491842 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -166.824 Base-Backbone interact. energy: 0.194 local terms energy: -146.967336 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -47.283 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -490.474509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.483417 (E_RNA) where: Base-Base interactions energy: -370.311 where: short stacking energy: -139.066 Base-Backbone interact. energy: 0.856 local terms energy: -123.028140 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -481.662021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.662021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.673573 (E_RNA) where: Base-Base interactions energy: -360.260 where: short stacking energy: -130.714 Base-Backbone interact. energy: 0.438 local terms energy: -123.094449 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 1.012 (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: 230 Temperature: 0.900000 Total energy: -611.284346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.284346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.452775 (E_RNA) where: Base-Base interactions energy: -450.143 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.003 local terms energy: -161.306871 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -50.529 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: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -596.585632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.585632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.807690 (E_RNA) where: Base-Base interactions energy: -442.807 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.002 local terms energy: -153.998370 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -593.502387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701910 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.022 local terms energy: -161.448540 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -585.470987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.470987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.569037 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.023 local terms energy: -150.031846 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -582.704888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.704888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.156876 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -163.151 Base-Backbone interact. energy: -0.327 local terms energy: -160.988800 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -47.481 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: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -571.062455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.062455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432322 (E_RNA) where: Base-Base interactions energy: -424.207 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.001 local terms energy: -147.224457 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -564.738705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.738705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.084795 (E_RNA) where: Base-Base interactions energy: -411.079 where: short stacking energy: -163.793 Base-Backbone interact. energy: 0.640 local terms energy: -154.645898 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -568.739466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145503 (E_RNA) where: Base-Base interactions energy: -420.893 where: short stacking energy: -163.325 Base-Backbone interact. energy: -0.047 local terms energy: -148.205617 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -489.625856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.625856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.658915 (E_RNA) where: Base-Base interactions energy: -355.542 where: short stacking energy: -129.895 Base-Backbone interact. energy: -0.704 local terms energy: -134.412427 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -480.555227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.555227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.757901 (E_RNA) where: Base-Base interactions energy: -356.766 where: short stacking energy: -135.961 Base-Backbone interact. energy: 0.946 local terms energy: -127.938386 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -621.621022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.621022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.889665 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.000 local terms energy: -174.084554 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.076 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -613.462105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.462105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.810684 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.002 local terms energy: -171.073581 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -52.225 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: 231 Temperature: 1.000000 Total energy: -585.742695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.742695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.122603 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.000 local terms energy: -157.433258 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -47.203 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -589.653558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.012392 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.000 local terms energy: -162.034047 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -578.822178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.822178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997816 (E_RNA) where: Base-Base interactions energy: -429.872 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.001 local terms energy: -149.124245 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -570.407723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.407723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.759760 (E_RNA) where: Base-Base interactions energy: -425.788 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.002 local terms energy: -144.969986 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -47.632 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: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -569.294344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.294344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.441137 (E_RNA) where: Base-Base interactions energy: -427.291 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.042 local terms energy: -142.543169 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -572.263629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.263629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743766 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.001 local terms energy: -149.784122 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -476.400243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.400243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.567719 (E_RNA) where: Base-Base interactions energy: -352.636 where: short stacking energy: -135.215 Base-Backbone interact. energy: 0.292 local terms energy: -127.224344 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -497.508633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.508633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.903304 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -139.853 Base-Backbone interact. energy: 0.226 local terms energy: -125.097865 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -617.414999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.414999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.557743 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -175.475 Base-Backbone interact. energy: -0.000 local terms energy: -170.590683 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -600.484287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.484287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.041013 (E_RNA) where: Base-Base interactions energy: -440.037 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.787 local terms energy: -160.216793 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -595.736407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.975424 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.006 local terms energy: -157.474383 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -49.848 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: 232 Temperature: 1.050000 Total energy: -585.344830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.023361 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.001 local terms energy: -159.159602 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -48.900 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: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -596.403272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.461287 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.000 local terms energy: -157.359250 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -556.610748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.610748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.978895 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.001 local terms energy: -145.542190 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -565.715384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.715384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049820 (E_RNA) where: Base-Base interactions energy: -415.268 where: short stacking energy: -157.493 Base-Backbone interact. energy: 0.417 local terms energy: -151.198813 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.814 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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -569.225396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.225396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.641120 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.017 local terms energy: -153.702623 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -497.225808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.225808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.932361 (E_RNA) where: Base-Base interactions energy: -373.285 where: short stacking energy: -135.217 Base-Backbone interact. energy: -0.381 local terms energy: -125.265921 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -499.143871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.143871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.841306 (E_RNA) where: Base-Base interactions energy: -377.250 where: short stacking energy: -141.852 Base-Backbone interact. energy: -0.519 local terms energy: -122.906640 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -616.082859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.082859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.364676 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -172.870 Base-Backbone interact. energy: 1.462 local terms energy: -169.099374 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -598.265309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.265309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652218 (E_RNA) where: Base-Base interactions energy: -435.708 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.001 local terms energy: -162.943964 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -599.058886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.058886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.242670 (E_RNA) where: Base-Base interactions energy: -448.864 where: short stacking energy: -175.042 Base-Backbone interact. energy: -0.002 local terms energy: -150.478363 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -598.170212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361297 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.418 local terms energy: -160.627524 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -585.097484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.097484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.261012 (E_RNA) where: Base-Base interactions energy: -425.711 where: short stacking energy: -164.558 Base-Backbone interact. energy: 0.280 local terms energy: -159.829887 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.518 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -574.206791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.206791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365014 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.001 local terms energy: -146.312065 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -572.887432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612134 (E_RNA) where: Base-Base interactions energy: -423.176 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.005 local terms energy: -150.430893 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -558.433035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.433035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640219 (E_RNA) where: Base-Base interactions energy: -416.562 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.021 local terms energy: -142.057330 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -500.231830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.231830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.888480 (E_RNA) where: Base-Base interactions energy: -379.529 where: short stacking energy: -141.448 Base-Backbone interact. energy: -0.422 local terms energy: -120.936925 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -40.263 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -485.613849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.613849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.118454 (E_RNA) where: Base-Base interactions energy: -379.256 where: short stacking energy: -137.535 Base-Backbone interact. energy: -0.631 local terms energy: -106.231713 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -35.531 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -619.149095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.149095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.268891 (E_RNA) where: Base-Base interactions energy: -443.819 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.000 local terms energy: -175.449502 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.638 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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -597.359507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.359507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.418131 (E_RNA) where: Base-Base interactions energy: -444.932 where: short stacking energy: -170.861 Base-Backbone interact. energy: 0.703 local terms energy: -153.188704 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -597.956992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.956992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.084969 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.008 local terms energy: -156.756607 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -48.165 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: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -587.195875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274617 (E_RNA) where: Base-Base interactions energy: -435.763 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.001 local terms energy: -151.510150 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -579.716228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.716228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239533 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.030 local terms energy: -158.130947 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -49.386 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: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -580.624653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.831299 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.001 local terms energy: -151.763641 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -564.915504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.183746 (E_RNA) where: Base-Base interactions energy: -417.596 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.004 local terms energy: -147.583376 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -564.165912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725903 (E_RNA) where: Base-Base interactions energy: -426.754 where: short stacking energy: -161.444 Base-Backbone interact. energy: 0.173 local terms energy: -138.144883 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -504.608909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.608909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.854448 (E_RNA) where: Base-Base interactions energy: -363.061 where: short stacking energy: -131.980 Base-Backbone interact. energy: 0.646 local terms energy: -143.440078 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -509.368380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.368380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.099172 (E_RNA) where: Base-Base interactions energy: -388.325 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.938 local terms energy: -120.836113 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -603.011799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.173304 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.000 local terms energy: -164.139286 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -49.898 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -599.841093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014313 (E_RNA) where: Base-Base interactions energy: -436.847 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.216 local terms energy: -162.951222 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.727 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: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -596.187615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.187615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370250 (E_RNA) where: Base-Base interactions energy: -431.929 where: short stacking energy: -167.727 Base-Backbone interact. energy: 1.115 local terms energy: -165.556571 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -594.747638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.747638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309567 (E_RNA) where: Base-Base interactions energy: -437.001 where: short stacking energy: -174.250 Base-Backbone interact. energy: -0.002 local terms energy: -158.515465 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -581.847320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.847320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.110632 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.020 local terms energy: -154.808120 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -571.703971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204267 (E_RNA) where: Base-Base interactions energy: -418.202 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.005 local terms energy: -153.997111 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -570.318637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.831474 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.002 local terms energy: -139.884615 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -50.519 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: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -566.439474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.439474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.776455 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -161.163 Base-Backbone interact. energy: 2.180 local terms energy: -146.507338 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -511.983351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.983351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.442479 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.459 local terms energy: -128.347082 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 1.459 (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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -498.087605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.087605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.042650 (E_RNA) where: Base-Base interactions energy: -371.843 where: short stacking energy: -137.924 Base-Backbone interact. energy: 3.565 local terms energy: -130.764851 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -42.024 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -607.537781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.537781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.804211 (E_RNA) where: Base-Base interactions energy: -443.906 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.041 local terms energy: -163.856590 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -608.399960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.399960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749598 (E_RNA) where: Base-Base interactions energy: -443.862 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.001 local terms energy: -164.887240 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -53.354 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: 236 Temperature: 1.000000 Total energy: -599.613969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947115 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.003 local terms energy: -164.472691 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -586.631041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.944284 (E_RNA) where: Base-Base interactions energy: -426.823 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.025 local terms energy: -160.185190 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -588.058599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.058599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187513 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.023 local terms energy: -153.867164 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -575.744015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.744015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935923 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.414 local terms energy: -143.019234 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.125 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: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -563.495747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.495747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.796865 (E_RNA) where: Base-Base interactions energy: -418.026 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.293 local terms energy: -148.773092 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -575.512820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.779571 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.002 local terms energy: -155.327968 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -511.656958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.656958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.346552 (E_RNA) where: Base-Base interactions energy: -379.360 where: short stacking energy: -143.754 Base-Backbone interact. energy: -0.083 local terms energy: -133.903646 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.690 (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: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -494.104159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.104159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.148740 (E_RNA) where: Base-Base interactions energy: -356.533 where: short stacking energy: -133.656 Base-Backbone interact. energy: -1.215 local terms energy: -140.400286 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -603.174723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.174723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.584384 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.599 local terms energy: -162.485076 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.155 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -600.310506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.310506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669417 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.002 local terms energy: -170.379002 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -603.304909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.304909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.830569 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.003 local terms energy: -166.622268 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -587.291921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425024 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.010 local terms energy: -153.349715 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -571.984574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.984574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421647 (E_RNA) where: Base-Base interactions energy: -428.890 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.023 local terms energy: -144.660044 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -575.245830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.245830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.707482 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.006 local terms energy: -146.346073 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -578.056017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.454531 (E_RNA) where: Base-Base interactions energy: -423.222 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.004 local terms energy: -155.229132 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -47.451 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -506.143384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.143384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.929709 (E_RNA) where: Base-Base interactions energy: -366.390 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.146 local terms energy: -140.393646 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -566.867125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.041909 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.016 local terms energy: -155.201701 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -49.175 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: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -499.410488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.410488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.981528 (E_RNA) where: Base-Base interactions energy: -368.455 where: short stacking energy: -134.859 Base-Backbone interact. energy: 1.412 local terms energy: -134.599081 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -608.395772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.395772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.425279 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.003 local terms energy: -166.552020 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -51.462 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -610.753909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.753909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.889855 (E_RNA) where: Base-Base interactions energy: -444.106 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.000 local terms energy: -166.784088 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -50.342 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: 238 Temperature: 1.000000 Total energy: -606.415125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.415125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.598014 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.012 local terms energy: -168.362770 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -51.904 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: 238 Temperature: 1.050000 Total energy: -578.170470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.170470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.639356 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.002 local terms energy: -147.235372 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -588.682248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175213 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -164.011 Base-Backbone interact. energy: -0.006 local terms energy: -162.240063 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.664 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -581.254252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.254252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.389476 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.000 local terms energy: -149.934414 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -573.501084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.077554 (E_RNA) where: Base-Base interactions energy: -422.174 where: short stacking energy: -165.726 Base-Backbone interact. energy: -0.002 local terms energy: -153.236154 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -508.338371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.338371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.220687 (E_RNA) where: Base-Base interactions energy: -374.622 where: short stacking energy: -143.783 Base-Backbone interact. energy: -0.332 local terms energy: -134.267535 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -557.987705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.987705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.547991 (E_RNA) where: Base-Base interactions energy: -416.059 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.018 local terms energy: -142.471230 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.085 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: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -495.677487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.677487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.724520 (E_RNA) where: Base-Base interactions energy: -361.386 where: short stacking energy: -133.467 Base-Backbone interact. energy: -0.200 local terms energy: -136.138058 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -609.237394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.237394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.823871 (E_RNA) where: Base-Base interactions energy: -455.621 where: short stacking energy: -180.428 Base-Backbone interact. energy: -0.280 local terms energy: -153.922888 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -52.320 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -602.757342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.757342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039483 (E_RNA) where: Base-Base interactions energy: -443.984 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.001 local terms energy: -159.054323 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -602.313516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.313516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.094019 (E_RNA) where: Base-Base interactions energy: -431.995 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.001 local terms energy: -171.098272 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -591.966162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.204534 (E_RNA) where: Base-Base interactions energy: -435.956 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.009 local terms energy: -156.239425 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -584.616620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.616620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642430 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.158 local terms energy: -156.921607 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.223 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: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -579.210156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.644758 (E_RNA) where: Base-Base interactions energy: -437.471 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.006 local terms energy: -142.167846 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -561.746713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.746713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.404958 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.003 local terms energy: -142.069962 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -575.287322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745659 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.002 local terms energy: -154.891210 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -503.506108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.506108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.865536 (E_RNA) where: Base-Base interactions energy: -377.222 where: short stacking energy: -139.699 Base-Backbone interact. energy: 0.411 local terms energy: -127.055099 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -478.489147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.489147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.532733 (E_RNA) where: Base-Base interactions energy: -358.946 where: short stacking energy: -139.640 Base-Backbone interact. energy: 6.415 local terms energy: -130.001395 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -36.824 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: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -606.563193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.563193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685566 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.001 local terms energy: -169.222487 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -51.731 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: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -597.654949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.654949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.738000 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.006 local terms energy: -162.700002 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -49.147 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: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -594.229973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.229973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.398118 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.001 local terms energy: -156.900346 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -587.423977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.423977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570493 (E_RNA) where: Base-Base interactions energy: -432.014 where: short stacking energy: -164.815 Base-Backbone interact. energy: 1.095 local terms energy: -156.652050 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -582.370272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.370272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592322 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -171.179 Base-Backbone interact. energy: -0.003 local terms energy: -148.556084 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -571.386085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.386085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.674590 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -160.209 Base-Backbone interact. energy: -0.007 local terms energy: -149.507482 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -573.930892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.045959 (E_RNA) where: Base-Base interactions energy: -425.704 where: short stacking energy: -163.107 Base-Backbone interact. energy: 0.942 local terms energy: -149.283300 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -558.248688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551579 (E_RNA) where: Base-Base interactions energy: -431.603 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.001 local terms energy: -126.948120 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -48.278 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: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -495.109057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.109057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.010403 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -138.365 Base-Backbone interact. energy: 2.824 local terms energy: -122.233982 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -496.531198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.531198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.710415 (E_RNA) where: Base-Base interactions energy: -376.097 where: short stacking energy: -142.262 Base-Backbone interact. energy: 0.028 local terms energy: -123.641626 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -610.854698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.854698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.114839 (E_RNA) where: Base-Base interactions energy: -444.899 where: short stacking energy: -173.870 Base-Backbone interact. energy: -0.001 local terms energy: -166.377646 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -604.063824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.063824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.783470 (E_RNA) where: Base-Base interactions energy: -430.148 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.000 local terms energy: -174.635528 where: bonds (distance) C4'-P energy: -32.548 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -51.716 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: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -599.184964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356869 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.004 local terms energy: -162.698244 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -573.584527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.584527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.129989 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.061 local terms energy: -147.229282 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -581.683488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.683488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906458 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.218 local terms energy: -154.739850 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -587.861988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.333610 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.001 local terms energy: -158.751766 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -585.195672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.195672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.623850 (E_RNA) where: Base-Base interactions energy: -421.651 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.638 local terms energy: -163.335505 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -574.469767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620397 (E_RNA) where: Base-Base interactions energy: -423.368 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.003 local terms energy: -151.249357 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -50.868 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -502.366330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.366330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.652301 (E_RNA) where: Base-Base interactions energy: -374.135 where: short stacking energy: -140.296 Base-Backbone interact. energy: 2.047 local terms energy: -131.563874 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -496.711140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.711140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.519856 (E_RNA) where: Base-Base interactions energy: -359.687 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.181 local terms energy: -137.651469 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -38.444 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: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -608.559750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.568686 (E_RNA) where: Base-Base interactions energy: -447.205 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.000 local terms energy: -161.363067 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -51.954 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: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -596.879237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.460116 (E_RNA) where: Base-Base interactions energy: -432.196 where: short stacking energy: -168.445 Base-Backbone interact. energy: -0.001 local terms energy: -165.263610 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -51.376 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: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -594.401649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.512533 (E_RNA) where: Base-Base interactions energy: -443.205 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.005 local terms energy: -151.302973 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -51.155 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: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -593.942453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.942453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225492 (E_RNA) where: Base-Base interactions energy: -440.053 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.019 local terms energy: -154.153548 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -578.690943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.831074 (E_RNA) where: Base-Base interactions energy: -425.974 where: short stacking energy: -165.344 Base-Backbone interact. energy: 0.338 local terms energy: -153.194868 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -47.247 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -588.227459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.429106 (E_RNA) where: Base-Base interactions energy: -429.050 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.594 local terms energy: -158.784181 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -571.634782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.634782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711911 (E_RNA) where: Base-Base interactions energy: -419.489 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.239 local terms energy: -151.984512 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -559.045251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.045251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.337902 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -161.242 Base-Backbone interact. energy: 0.231 local terms energy: -146.264741 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -502.985396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.985396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595644 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -133.142 Base-Backbone interact. energy: 1.778 local terms energy: -128.180229 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -470.972047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.972047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.408770 (E_RNA) where: Base-Base interactions energy: -349.705 where: short stacking energy: -124.116 Base-Backbone interact. energy: 1.421 local terms energy: -124.125452 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -608.015955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.015955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.391176 (E_RNA) where: Base-Base interactions energy: -447.879 where: short stacking energy: -178.110 Base-Backbone interact. energy: -0.239 local terms energy: -160.273304 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.445 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -601.935413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.935413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020974 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.004 local terms energy: -162.087321 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -594.655499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.256019 (E_RNA) where: Base-Base interactions energy: -444.552 where: short stacking energy: -173.907 Base-Backbone interact. energy: -0.575 local terms energy: -150.129431 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -591.838310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.838310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010203 (E_RNA) where: Base-Base interactions energy: -435.519 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.010 local terms energy: -156.480352 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -582.230257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.685062 (E_RNA) where: Base-Base interactions energy: -422.000 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.126 local terms energy: -160.625688 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -579.658038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.658038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695276 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.001 local terms energy: -141.219840 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -49.305 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -572.446564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.446564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333914 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.001 local terms energy: -160.570544 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -513.082455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.082455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.564498 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -137.226 Base-Backbone interact. energy: 0.093 local terms energy: -132.509851 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -37.567 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -544.820762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.820762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023089 (E_RNA) where: Base-Base interactions energy: -414.962 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.002 local terms energy: -130.059278 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -47.885 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: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -469.818320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.818320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.140748 (E_RNA) where: Base-Base interactions energy: -353.959 where: short stacking energy: -130.071 Base-Backbone interact. energy: -1.046 local terms energy: -119.237820 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -616.184220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.184220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.363570 (E_RNA) where: Base-Base interactions energy: -445.519 where: short stacking energy: -172.679 Base-Backbone interact. energy: 0.117 local terms energy: -170.961451 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -51.478 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -607.519455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.519455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.824939 (E_RNA) where: Base-Base interactions energy: -441.480 where: short stacking energy: -172.754 Base-Backbone interact. energy: -0.157 local terms energy: -166.197883 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -51.662 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -585.130664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.130664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.353134 (E_RNA) where: Base-Base interactions energy: -424.199 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.088 local terms energy: -161.133240 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -593.947174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231049 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.002 local terms energy: -160.089848 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -580.171818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.171818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404547 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.013 local terms energy: -155.863790 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -575.767451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.094385 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -168.875 Base-Backbone interact. energy: -0.000 local terms energy: -152.442389 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -571.917830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.181029 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.281 local terms energy: -149.206338 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -514.333897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.333897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.030692 (E_RNA) where: Base-Base interactions energy: -373.975 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.042 local terms energy: -141.014290 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -555.042074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.197972 (E_RNA) where: Base-Base interactions energy: -412.778 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.280 local terms energy: -142.140039 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -49.680 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: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -469.984519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.984519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.948225 (E_RNA) where: Base-Base interactions energy: -345.106 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.539 local terms energy: -129.302914 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -31.258 Dist. restrs. and SS energy: 4.964 (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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -607.166696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.166696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.481045 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -169.735 Base-Backbone interact. energy: 0.557 local terms energy: -165.775900 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -600.450204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.450204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.658082 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.041 local terms energy: -168.528683 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -595.997019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.997019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.587664 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.001 local terms energy: -165.623036 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -585.597673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.131566 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.006 local terms energy: -149.934417 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -579.152715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.152715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248630 (E_RNA) where: Base-Base interactions energy: -432.665 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.241 local terms energy: -146.342687 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -574.173522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.173522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293787 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.001 local terms energy: -146.553314 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -47.961 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: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -568.413207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545674 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.001 local terms energy: -142.567868 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -47.903 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: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -563.048555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.048555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692242 (E_RNA) where: Base-Base interactions energy: -430.501 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.005 local terms energy: -133.186786 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.857 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -492.010891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.010891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.901835 (E_RNA) where: Base-Base interactions energy: -362.321 where: short stacking energy: -129.143 Base-Backbone interact. energy: 0.070 local terms energy: -130.650046 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.891 (S_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: 245 Temperature: 1.350000 Total energy: -479.231743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.231743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.744167 (E_RNA) where: Base-Base interactions energy: -359.488 where: short stacking energy: -134.714 Base-Backbone interact. energy: 3.739 local terms energy: -124.994598 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -604.424457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900188 (E_RNA) where: Base-Base interactions energy: -445.900 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.002 local terms energy: -158.998136 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -611.027013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.027013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.456806 (E_RNA) where: Base-Base interactions energy: -447.209 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.289 local terms energy: -163.958766 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -51.279 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: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -597.144315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.144315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.582492 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.157 local terms energy: -162.153603 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -587.367036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.367036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.687351 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.042 local terms energy: -153.775719 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -571.170575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.170575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.654281 (E_RNA) where: Base-Base interactions energy: -420.705 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.004 local terms energy: -150.944818 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -570.689601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090950 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.012 local terms energy: -141.454978 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -582.355118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.355118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.428451 (E_RNA) where: Base-Base interactions energy: -432.806 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.011 local terms energy: -149.611347 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -569.440286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.440286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811263 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.577 local terms energy: -149.916956 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -554.058600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.058600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.367624 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.068 local terms energy: -134.270864 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -48.078 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: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -458.880113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.880113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.471125 (E_RNA) where: Base-Base interactions energy: -338.080 where: short stacking energy: -117.022 Base-Backbone interact. energy: -0.225 local terms energy: -123.166551 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -606.861393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097044 (E_RNA) where: Base-Base interactions energy: -446.691 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.001 local terms energy: -160.405413 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -610.436908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.436908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.498206 (E_RNA) where: Base-Base interactions energy: -446.624 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.000 local terms energy: -163.874415 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -49.338 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: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.983628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.983628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.646799 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.001 local terms energy: -169.943173 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -585.198848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.198848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.387236 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.001 local terms energy: -153.073722 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -582.608291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908874 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -167.648 Base-Backbone interact. energy: 0.321 local terms energy: -153.053720 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -582.754709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.754709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273868 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -152.316303 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -570.362504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.362504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.617990 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.165 local terms energy: -151.392091 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -570.591085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.591085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.006039 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.002 local terms energy: -145.878714 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.773 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: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -557.572328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.572328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.834482 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -156.374 Base-Backbone interact. energy: 1.604 local terms energy: -149.004378 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -48.374 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: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -456.179870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.179870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.106976 (E_RNA) where: Base-Base interactions energy: -322.842 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.339 local terms energy: -136.925854 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -614.345657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.345657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.441662 (E_RNA) where: Base-Base interactions energy: -450.919 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.001 local terms energy: -163.521596 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -52.417 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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -597.337450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995115 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -172.592 Base-Backbone interact. energy: -0.001 local terms energy: -161.746680 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -594.212802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.262167 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.003 local terms energy: -152.910626 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -592.176674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.176674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.722887 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.041 local terms energy: -161.982932 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.305 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -581.592077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782012 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.010 local terms energy: -157.068190 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -52.760 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: 248 Temperature: 1.150000 Total energy: -567.041312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.041312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.326580 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.003 local terms energy: -147.876327 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -570.798073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.798073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.930683 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.000 local terms energy: -136.712908 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -546.263441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.263441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.530697 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.014 local terms energy: -145.714872 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -556.842907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.842907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.009884 (E_RNA) where: Base-Base interactions energy: -416.166 where: short stacking energy: -158.774 Base-Backbone interact. energy: -0.008 local terms energy: -140.836348 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -472.135762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.135762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.049183 (E_RNA) where: Base-Base interactions energy: -351.944 where: short stacking energy: -133.060 Base-Backbone interact. energy: 0.607 local terms energy: -123.711900 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -614.449562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.449562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.718943 (E_RNA) where: Base-Base interactions energy: -448.770 where: short stacking energy: -174.562 Base-Backbone interact. energy: -0.003 local terms energy: -165.945573 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.255 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -604.983103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.983103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.182449 (E_RNA) where: Base-Base interactions energy: -446.835 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.001 local terms energy: -158.345573 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -51.034 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: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -598.832036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.832036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157530 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.001 local terms energy: -158.991983 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -597.635543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.635543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.756035 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.944 local terms energy: -160.098380 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -582.982603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.139759 (E_RNA) where: Base-Base interactions energy: -424.508 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.000 local terms energy: -158.631245 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -582.660772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869483 (E_RNA) where: Base-Base interactions energy: -433.640 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.000 local terms energy: -149.229126 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -51.787 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -576.670191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.670191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.864124 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -162.589 Base-Backbone interact. energy: -0.008 local terms energy: -151.357576 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -574.754356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059050 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.290 local terms energy: -155.345314 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -47.441 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: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -554.192200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.192200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.622253 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -159.186 Base-Backbone interact. energy: 0.020 local terms energy: -136.408344 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -469.163507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.163507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.556802 (E_RNA) where: Base-Base interactions energy: -350.330 where: short stacking energy: -135.785 Base-Backbone interact. energy: 3.386 local terms energy: -129.613350 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 7.393 (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: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.100467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.100467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.236841 (E_RNA) where: Base-Base interactions energy: -441.663 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.001 local terms energy: -167.572854 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -602.014200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.138525 (E_RNA) where: Base-Base interactions energy: -442.437 where: short stacking energy: -174.690 Base-Backbone interact. energy: -0.042 local terms energy: -159.658876 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.812 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: 250 Temperature: 1.000000 Total energy: -591.046734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.046734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312234 (E_RNA) where: Base-Base interactions energy: -442.560 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.042 local terms energy: -148.710602 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -585.775018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983145 (E_RNA) where: Base-Base interactions energy: -432.483 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.004 local terms energy: -153.496582 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -49.129 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.874888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072449 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.000 local terms energy: -164.038298 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.414 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -576.357286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.357286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.639600 (E_RNA) where: Base-Base interactions energy: -421.245 where: short stacking energy: -162.954 Base-Backbone interact. energy: 0.229 local terms energy: -155.623539 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.284 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: 250 Temperature: 1.200000 Total energy: -569.977253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.977253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289591 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -157.551 Base-Backbone interact. energy: -0.001 local terms energy: -151.483640 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -561.901235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.901235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.109779 (E_RNA) where: Base-Base interactions energy: -407.444 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.006 local terms energy: -154.659712 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -553.583121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.583121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.875979 (E_RNA) where: Base-Base interactions energy: -405.999 where: short stacking energy: -151.523 Base-Backbone interact. energy: -0.001 local terms energy: -147.876220 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -478.978313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.978313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.718390 (E_RNA) where: Base-Base interactions energy: -365.100 where: short stacking energy: -131.622 Base-Backbone interact. energy: 2.019 local terms energy: -116.636682 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -11.524 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -35.795 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: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -604.777180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.777180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.866063 (E_RNA) where: Base-Base interactions energy: -436.938 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.000 local terms energy: -167.927961 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -51.132 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -600.959193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.143207 (E_RNA) where: Base-Base interactions energy: -438.199 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.002 local terms energy: -162.941932 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.203 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: 251 Temperature: 1.000000 Total energy: -593.075799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315742 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.006 local terms energy: -157.948646 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -48.063 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -583.493092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048711 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.002 local terms energy: -155.129155 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.007 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: 251 Temperature: 1.100000 Total energy: -573.385318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.385318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.769510 (E_RNA) where: Base-Base interactions energy: -426.987 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.007 local terms energy: -147.635993 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.384 (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: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -582.301565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.301565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532194 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -165.824 Base-Backbone interact. energy: 1.501 local terms energy: -155.601288 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.563 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: 251 Temperature: 1.200000 Total energy: -578.485097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.485097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.051945 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.003 local terms energy: -153.304689 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -563.586352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.586352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033259 (E_RNA) where: Base-Base interactions energy: -420.821 where: short stacking energy: -164.351 Base-Backbone interact. energy: -0.001 local terms energy: -143.211026 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.831 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: 251 Temperature: 1.300000 Total energy: -542.082989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.082989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.612605 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.469 local terms energy: -137.981466 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -46.235 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: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -489.274179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.907706 (E_RNA) where: Base-Base interactions energy: -373.042 where: short stacking energy: -138.473 Base-Backbone interact. energy: 1.100 local terms energy: -118.965708 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 1.634 (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: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -610.878743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.878743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.959340 (E_RNA) where: Base-Base interactions energy: -450.211 where: short stacking energy: -174.536 Base-Backbone interact. energy: -0.005 local terms energy: -160.742437 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -599.280917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.280917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.456273 (E_RNA) where: Base-Base interactions energy: -444.971 where: short stacking energy: -174.733 Base-Backbone interact. energy: -0.045 local terms energy: -154.439823 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -598.396902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467094 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.001 local terms energy: -153.864120 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -594.926969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205257 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.661 local terms energy: -165.586681 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.551 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: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -591.923581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.374944 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.009 local terms energy: -163.645513 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -563.140974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.140974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.324553 (E_RNA) where: Base-Base interactions energy: -420.449 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.021 local terms energy: -142.854487 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -568.981001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.356726 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.001 local terms energy: -149.607525 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -563.432762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.768718 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.138 local terms energy: -146.634351 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -45.820 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -553.016054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792725 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.001 local terms energy: -145.285910 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -490.767585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.767585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.711984 (E_RNA) where: Base-Base interactions energy: -361.333 where: short stacking energy: -132.341 Base-Backbone interact. energy: -0.531 local terms energy: -132.847750 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -607.998626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.998626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.162669 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -176.219 Base-Backbone interact. energy: -0.001 local terms energy: -165.216673 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -51.694 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -595.988676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.988676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.130858 (E_RNA) where: Base-Base interactions energy: -439.809 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.003 local terms energy: -156.319028 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -597.189570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.189570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586536 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.003 local terms energy: -158.785163 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -592.854746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.854746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.065999 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.157 local terms energy: -167.244610 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -587.234905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.234905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.630430 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.001 local terms energy: -159.544521 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.360 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -585.777508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006813 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -159.010 Base-Backbone interact. energy: 1.070 local terms energy: -162.998096 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -552.017738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.017738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.228476 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.246 local terms energy: -136.174484 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -43.494 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: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -567.442321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762131 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -156.888 Base-Backbone interact. energy: 1.007 local terms energy: -153.318332 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.054 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: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -553.846060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.846060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.167810 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.009 local terms energy: -143.877409 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -47.085 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: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -477.005308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.005308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.050635 (E_RNA) where: Base-Base interactions energy: -361.808 where: short stacking energy: -137.208 Base-Backbone interact. energy: 3.166 local terms energy: -122.137477 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 3.045 (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: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -611.614485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.614485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.930666 (E_RNA) where: Base-Base interactions energy: -452.294 where: short stacking energy: -178.700 Base-Backbone interact. energy: -0.002 local terms energy: -159.635290 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -601.231316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.231316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565851 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.032 local terms energy: -165.946452 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -600.730252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.832237 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.239 local terms energy: -159.866639 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.981 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: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -599.477361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.477361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.606172 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -174.208 Base-Backbone interact. energy: -0.003 local terms energy: -163.669289 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -584.915181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.915181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.225053 (E_RNA) where: Base-Base interactions energy: -429.966 where: short stacking energy: -171.582 Base-Backbone interact. energy: -0.281 local terms energy: -155.239734 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -569.058938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.058938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165658 (E_RNA) where: Base-Base interactions energy: -419.326 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.007 local terms energy: -149.832242 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -576.605800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.605800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.793254 (E_RNA) where: Base-Base interactions energy: -421.200 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.212 local terms energy: -155.381255 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -554.243877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.243877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.015422 (E_RNA) where: Base-Base interactions energy: -411.336 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.005 local terms energy: -143.674755 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -47.063 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -552.073875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.220159 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.534 local terms energy: -149.056707 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -465.721123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.721123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.455102 (E_RNA) where: Base-Base interactions energy: -354.523 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.302 local terms energy: -112.630216 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -610.391005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.391005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716678 (E_RNA) where: Base-Base interactions energy: -441.979 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.179 local terms energy: -168.558084 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -607.963444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.963444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.176094 (E_RNA) where: Base-Base interactions energy: -442.490 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.001 local terms energy: -165.684680 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.696260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.696260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.073704 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.003 local terms energy: -160.139779 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -52.123 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.409786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.409786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686442 (E_RNA) where: Base-Base interactions energy: -439.388 where: short stacking energy: -167.061 Base-Backbone interact. energy: 0.305 local terms energy: -152.685216 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -589.777788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.990369 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.001 local terms energy: -158.356953 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -568.607759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.607759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948795 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.279 local terms energy: -157.008677 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.117 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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -563.890140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447792 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.006 local terms energy: -144.750070 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -46.764 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -569.816030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.816030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.899393 (E_RNA) where: Base-Base interactions energy: -412.467 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.167 local terms energy: -157.265801 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.641 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -548.528411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.528411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751944 (E_RNA) where: Base-Base interactions energy: -416.113 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.012 local terms energy: -133.442154 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -451.398266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.398266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.403807 (E_RNA) where: Base-Base interactions energy: -348.031 where: short stacking energy: -124.819 Base-Backbone interact. energy: -0.092 local terms energy: -107.281011 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -609.701593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.701593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.899821 (E_RNA) where: Base-Base interactions energy: -437.585 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.002 local terms energy: -172.312938 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -50.903 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: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -604.305105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.305105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.337510 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.020 local terms energy: -172.340770 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -598.955850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.955850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.175061 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.001 local terms energy: -168.870011 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -585.871027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.871027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.112355 (E_RNA) where: Base-Base interactions energy: -426.441 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.002 local terms energy: -160.293842 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -589.009925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.009925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.411422 (E_RNA) where: Base-Base interactions energy: -433.826 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.294 local terms energy: -155.291464 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -579.516642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566273 (E_RNA) where: Base-Base interactions energy: -433.459 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.001 local terms energy: -146.105670 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -567.482419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.747586 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -164.982 Base-Backbone interact. energy: -0.048 local terms energy: -143.719157 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.845027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.200931 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.004 local terms energy: -144.720918 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -560.611664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.611664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007166 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.002 local terms energy: -136.021098 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -457.055019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.055019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.855807 (E_RNA) where: Base-Base interactions energy: -349.298 where: short stacking energy: -128.171 Base-Backbone interact. energy: -0.308 local terms energy: -112.249185 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -611.707104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.707104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.197353 (E_RNA) where: Base-Base interactions energy: -444.364 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.001 local terms energy: -167.832716 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.159 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: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -599.988842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.988842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.116714 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.000 local terms energy: -164.783873 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -588.927802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.927802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.298924 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.048 local terms energy: -157.613952 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.649 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -589.717104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871909 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.587 local terms energy: -150.996681 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.559 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -583.016709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.016709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.062516 (E_RNA) where: Base-Base interactions energy: -439.656 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.005 local terms energy: -143.401950 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.808 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: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.194543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.194543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602568 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.413 local terms energy: -154.473905 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -565.292856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.292856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.505683 (E_RNA) where: Base-Base interactions energy: -416.033 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.005 local terms energy: -149.467894 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.188 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: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -565.164763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.376039 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.001 local terms energy: -140.813800 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -549.148206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.148206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479993 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.001 local terms energy: -141.029159 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -472.000160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.000160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.958522 (E_RNA) where: Base-Base interactions energy: -358.830 where: short stacking energy: -136.097 Base-Backbone interact. energy: 0.602 local terms energy: -118.412567 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -605.328321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.328321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477815 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.003 local terms energy: -167.746314 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.090 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -607.801384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.801384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.215823 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.281 local terms energy: -166.949203 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -596.756057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328243 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.126 local terms energy: -157.241443 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.790 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -580.634173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.847480 (E_RNA) where: Base-Base interactions energy: -433.944 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.003 local terms energy: -146.900394 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -48.758 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -576.030665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157641 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.004 local terms energy: -149.306188 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -573.106856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633785 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.003 local terms energy: -152.557041 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -567.191415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.191415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531016 (E_RNA) where: Base-Base interactions energy: -421.893 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.002 local terms energy: -145.636862 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -570.834783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.834783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.048607 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.001 local terms energy: -146.405796 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -46.817 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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -559.890665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.890665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.481998 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.000 local terms energy: -144.512668 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -48.937 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: 258 Temperature: 1.350000 Total energy: -497.806216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.806216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.941078 (E_RNA) where: Base-Base interactions energy: -388.806 where: short stacking energy: -149.556 Base-Backbone interact. energy: 1.837 local terms energy: -112.154837 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -603.263895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.608773 (E_RNA) where: Base-Base interactions energy: -441.479 where: short stacking energy: -169.054 Base-Backbone interact. energy: 1.473 local terms energy: -163.602980 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -602.168365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.168365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.751492 (E_RNA) where: Base-Base interactions energy: -444.961 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.165 local terms energy: -157.625264 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -52.532 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -594.436092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.436092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570024 (E_RNA) where: Base-Base interactions energy: -437.156 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.043 local terms energy: -157.370806 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -590.019532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.019532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540176 (E_RNA) where: Base-Base interactions energy: -437.330 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.042 local terms energy: -153.167657 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -51.004 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: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -583.018354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205609 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.299 local terms energy: -153.830286 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -574.373982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.373982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571252 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.001 local terms energy: -147.008082 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -554.676830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.676830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.202061 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.001 local terms energy: -146.992733 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -575.913672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.913672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.162816 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.413 local terms energy: -145.307318 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.214 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: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -554.550450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.550450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.947631 (E_RNA) where: Base-Base interactions energy: -404.875 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.161 local terms energy: -149.912539 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -48.699 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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -495.127132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.127132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.660691 (E_RNA) where: Base-Base interactions energy: -361.680 where: short stacking energy: -136.108 Base-Backbone interact. energy: -1.202 local terms energy: -133.976060 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -601.075086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.388122 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.484 local terms energy: -167.400103 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.704 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -601.392191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.427167 (E_RNA) where: Base-Base interactions energy: -445.676 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.001 local terms energy: -155.749957 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -588.627578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.627578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.950228 (E_RNA) where: Base-Base interactions energy: -433.575 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.003 local terms energy: -155.372570 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.783 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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -596.577579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.577579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.782115 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.004 local terms energy: -163.378242 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -579.534458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.534458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.872316 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.008 local terms energy: -146.961272 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -579.995906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.995906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.313582 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -160.482 Base-Backbone interact. energy: -0.002 local terms energy: -162.649146 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -568.719589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.719589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129276 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.002 local terms energy: -154.469328 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -562.913514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.032626 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.122 local terms energy: -148.886573 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -547.193198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.193198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.308985 (E_RNA) where: Base-Base interactions energy: -403.863 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.043 local terms energy: -144.402618 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -506.819757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.819757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.401701 (E_RNA) where: Base-Base interactions energy: -377.623 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.063 local terms energy: -129.715613 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -37.214 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: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -602.592828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.592828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.656278 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.045 local terms energy: -161.970489 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -601.694432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.768304 (E_RNA) where: Base-Base interactions energy: -442.189 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.001 local terms energy: -159.578465 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -587.369252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.369252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.613233 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.002 local terms energy: -158.225119 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.717 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -585.910108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.910108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.062230 (E_RNA) where: Base-Base interactions energy: -436.414 where: short stacking energy: -169.016 Base-Backbone interact. energy: 0.847 local terms energy: -150.494840 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -47.816 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: 261 Temperature: 1.100000 Total energy: -579.670414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933736 (E_RNA) where: Base-Base interactions energy: -426.707 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.044 local terms energy: -153.182293 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -585.707727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.862094 (E_RNA) where: Base-Base interactions energy: -428.476 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.001 local terms energy: -157.384854 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -47.620 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -566.275323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.275323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.371937 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.001 local terms energy: -145.156891 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -574.111525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.111525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.199143 (E_RNA) where: Base-Base interactions energy: -413.417 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.000 local terms energy: -160.781420 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -556.006411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.006411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.612588 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -157.751 Base-Backbone interact. energy: 0.101 local terms energy: -146.733700 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -48.717 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: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -502.511430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.511430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.157508 (E_RNA) where: Base-Base interactions energy: -374.660 where: short stacking energy: -136.286 Base-Backbone interact. energy: 2.661 local terms energy: -131.158020 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -36.699 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: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -606.638981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.423670 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -173.705 Base-Backbone interact. energy: -0.001 local terms energy: -165.441716 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -597.972789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.972789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079200 (E_RNA) where: Base-Base interactions energy: -447.955 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.005 local terms energy: -150.119368 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -50.024 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -592.222922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.222922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.718696 (E_RNA) where: Base-Base interactions energy: -433.440 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.034 local terms energy: -159.243956 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -587.116266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.116266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490165 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.041 local terms energy: -157.603533 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -51.660 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: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -585.985894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.985894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.199744 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.143 local terms energy: -154.806787 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -47.866 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: 262 Temperature: 1.150000 Total energy: -566.808014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.808014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125661 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -158.835 Base-Backbone interact. energy: -0.006 local terms energy: -151.614887 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -573.157081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.157081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.909687 (E_RNA) where: Base-Base interactions energy: -424.034 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.001 local terms energy: -149.874827 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -572.817739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250668 (E_RNA) where: Base-Base interactions energy: -421.516 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.001 local terms energy: -151.733678 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -496.722349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.722349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.944089 (E_RNA) where: Base-Base interactions energy: -369.967 where: short stacking energy: -134.860 Base-Backbone interact. energy: 6.160 local terms energy: -134.137314 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -550.354163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.354163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.953637 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.001 local terms energy: -141.576816 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -613.876958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.876958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.245386 (E_RNA) where: Base-Base interactions energy: -447.829 where: short stacking energy: -177.305 Base-Backbone interact. energy: -0.003 local terms energy: -166.413493 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -49.348 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: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -601.180785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.316451 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.002 local terms energy: -161.511431 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.654 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -590.408099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.530217 (E_RNA) where: Base-Base interactions energy: -435.013 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.001 local terms energy: -155.516196 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.632 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: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -592.083038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224009 (E_RNA) where: Base-Base interactions energy: -434.029 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.001 local terms energy: -158.193750 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -591.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.385632 (E_RNA) where: Base-Base interactions energy: -435.891 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.001 local terms energy: -155.493766 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -583.503949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730581 (E_RNA) where: Base-Base interactions energy: -428.544 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.003 local terms energy: -155.184404 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -573.344132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.344132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.678482 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.003 local terms energy: -150.266188 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -48.800 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: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -579.851555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.851555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214605 (E_RNA) where: Base-Base interactions energy: -437.147 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.156 local terms energy: -142.911354 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -51.005 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -494.254539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.254539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.268682 (E_RNA) where: Base-Base interactions energy: -357.732 where: short stacking energy: -138.459 Base-Backbone interact. energy: -1.071 local terms energy: -140.465827 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -557.241760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.241760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.652023 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.002 local terms energy: -147.244232 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -49.283 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: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -612.405718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.405718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.499234 (E_RNA) where: Base-Base interactions energy: -445.634 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.000 local terms energy: -166.864739 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -50.665 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: 264 Temperature: 0.950000 Total energy: -599.628839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918962 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -172.193 Base-Backbone interact. energy: -0.001 local terms energy: -159.823397 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -603.019896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.522279 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.001 local terms energy: -167.437000 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -582.671159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763498 (E_RNA) where: Base-Base interactions energy: -423.140 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.001 local terms energy: -159.622612 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -47.807 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -579.262117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.469084 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.003 local terms energy: -148.326294 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.624 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -582.713862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.713862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.154117 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.036 local terms energy: -157.074297 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -567.957193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.957193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735072 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.041 local terms energy: -161.763109 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.641 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: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -548.707438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.707438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.518288 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.018 local terms energy: -145.193095 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -565.387693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854482 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.000 local terms energy: -155.706508 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -500.229901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.229901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.952261 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -132.744 Base-Backbone interact. energy: 2.025 local terms energy: -134.879995 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -37.423 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: 265 Temperature: 0.900000 Total energy: -619.052847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.052847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.343165 (E_RNA) where: Base-Base interactions energy: -444.642 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -174.700907 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -601.705564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.705564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895100 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.042 local terms energy: -158.441915 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -46.868 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: 265 Temperature: 1.000000 Total energy: -596.211734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.211734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.739351 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.239 local terms energy: -165.845842 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -583.263773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.263773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.463994 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.001 local terms energy: -150.719268 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -49.921 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: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -577.215379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.215379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.726432 (E_RNA) where: Base-Base interactions energy: -426.028 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.000 local terms energy: -151.697923 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -577.788618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.788618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.118139 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.001 local terms energy: -160.693042 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.150 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -574.892111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.892111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.117045 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.049 local terms energy: -151.178550 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -48.237 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -557.850178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.850178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.042171 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -158.489 Base-Backbone interact. energy: -0.005 local terms energy: -139.101982 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -48.926 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: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -547.271268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.271268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.643489 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -156.823 Base-Backbone interact. energy: -0.253 local terms energy: -139.772168 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -487.093327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.093327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.848724 (E_RNA) where: Base-Base interactions energy: -357.961 where: short stacking energy: -133.347 Base-Backbone interact. energy: 0.784 local terms energy: -130.671150 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -605.389613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.389613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505219 (E_RNA) where: Base-Base interactions energy: -439.959 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.000 local terms energy: -165.545646 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.508 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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -603.421966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.421966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.540958 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.002 local terms energy: -165.218566 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -588.104007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.104007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.330518 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.137 local terms energy: -152.500796 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -49.794 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -595.765788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.765788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.864660 (E_RNA) where: Base-Base interactions energy: -437.470 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.212 local terms energy: -158.182779 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -575.310566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.310566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693606 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.136 local terms energy: -157.832334 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -588.839010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286995 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.240 local terms energy: -158.708783 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -50.570 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: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -573.192964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.662878 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.001 local terms energy: -146.006957 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -46.456 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: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -560.316285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511711 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.045 local terms energy: -144.775649 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -49.203 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: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -552.847070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.847070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.224599 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.276 local terms energy: -139.673002 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -47.802 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: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -483.724816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.724816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.281298 (E_RNA) where: Base-Base interactions energy: -359.955 where: short stacking energy: -134.066 Base-Backbone interact. energy: 2.623 local terms energy: -126.949856 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -36.375 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -611.038444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.038444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.164822 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -176.161 Base-Backbone interact. energy: -0.002 local terms energy: -162.613009 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.623 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: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -596.731874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903614 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.212 local terms energy: -154.872055 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -594.744309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.913999 (E_RNA) where: Base-Base interactions energy: -436.959 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.002 local terms energy: -157.953019 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -586.566357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.566357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.943884 (E_RNA) where: Base-Base interactions energy: -427.977 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.005 local terms energy: -158.961799 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -49.757 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: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -582.537697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.537697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791528 (E_RNA) where: Base-Base interactions energy: -426.210 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.002 local terms energy: -156.579172 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -579.775080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.775080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968791 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.001 local terms energy: -149.264617 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -560.647040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.647040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.864362 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.001 local terms energy: -145.404017 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -557.372093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.372093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722524 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.048 local terms energy: -151.729285 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -46.453 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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -557.214687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.528831 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -161.835 Base-Backbone interact. energy: -0.006 local terms energy: -142.482730 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -485.498455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.498455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.143430 (E_RNA) where: Base-Base interactions energy: -355.134 where: short stacking energy: -131.806 Base-Backbone interact. energy: 0.330 local terms energy: -133.339156 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -622.624318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.624318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.844311 (E_RNA) where: Base-Base interactions energy: -452.992 where: short stacking energy: -177.721 Base-Backbone interact. energy: -0.004 local terms energy: -169.848856 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -51.569 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: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -608.090827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.090827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125144 (E_RNA) where: Base-Base interactions energy: -451.560 where: short stacking energy: -175.760 Base-Backbone interact. energy: -0.000 local terms energy: -156.564839 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -593.793757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.793757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016644 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.006 local terms energy: -163.123713 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -587.517705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.594898 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.251 local terms energy: -153.613193 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -588.893998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.989167 (E_RNA) where: Base-Base interactions energy: -441.684 where: short stacking energy: -171.645 Base-Backbone interact. energy: -0.004 local terms energy: -147.301199 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -48.590 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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -572.826306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.826306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.096721 (E_RNA) where: Base-Base interactions energy: -425.857 where: short stacking energy: -168.890 Base-Backbone interact. energy: 0.791 local terms energy: -148.030909 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -47.782 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: 268 Temperature: 1.200000 Total energy: -562.859425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228831 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.005 local terms energy: -140.224309 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -562.588308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.588308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.375630 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.001 local terms energy: -140.492492 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -548.332765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.332765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.756195 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -149.753 Base-Backbone interact. energy: 0.334 local terms energy: -144.249387 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -48.462 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -501.585647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.585647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607735 (E_RNA) where: Base-Base interactions energy: -359.201 where: short stacking energy: -133.104 Base-Backbone interact. energy: -0.040 local terms energy: -143.366573 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -604.006347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.006347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.551738 (E_RNA) where: Base-Base interactions energy: -438.913 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.000 local terms energy: -165.747458 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.212937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.212937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.516736 (E_RNA) where: Base-Base interactions energy: -436.913 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.001 local terms energy: -163.050631 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -604.820520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.820520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.102464 (E_RNA) where: Base-Base interactions energy: -450.127 where: short stacking energy: -176.228 Base-Backbone interact. energy: -0.001 local terms energy: -154.974369 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -49.678 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: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -583.546235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.693768 (E_RNA) where: Base-Base interactions energy: -433.175 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.002 local terms energy: -150.516745 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -50.158 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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -584.486937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.486937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.600657 (E_RNA) where: Base-Base interactions energy: -427.187 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.046 local terms energy: -157.700427 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -566.829812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980425 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -162.397 Base-Backbone interact. energy: 0.091 local terms energy: -145.076289 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -565.755982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.755982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.120963 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.002 local terms energy: -144.691966 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.067 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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -547.571840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.854606 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.008 local terms energy: -137.372156 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -549.152846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.152846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.462558 (E_RNA) where: Base-Base interactions energy: -407.353 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.005 local terms energy: -142.104848 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -492.136145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.136145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.197083 (E_RNA) where: Base-Base interactions energy: -363.927 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.001 local terms energy: -129.268956 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -603.808656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.808656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.245524 (E_RNA) where: Base-Base interactions energy: -437.811 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.001 local terms energy: -166.434294 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -600.946001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044035 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -171.032 Base-Backbone interact. energy: -0.001 local terms energy: -160.023974 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -579.427763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.427763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649560 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.002 local terms energy: -153.823393 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -595.957394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.957394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052740 (E_RNA) where: Base-Base interactions energy: -435.723 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.011 local terms energy: -160.319184 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.578 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: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -586.161236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.493512 (E_RNA) where: Base-Base interactions energy: -435.021 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.001 local terms energy: -151.969850 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -565.711946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.711946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.129000 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.002 local terms energy: -144.278654 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -567.560287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.560287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.952299 (E_RNA) where: Base-Base interactions energy: -432.154 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.009 local terms energy: -135.788794 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -549.617619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.617619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.273915 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.001 local terms energy: -140.220069 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.427 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -565.833262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.833262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988354 (E_RNA) where: Base-Base interactions energy: -429.862 where: short stacking energy: -165.591 Base-Backbone interact. energy: -0.165 local terms energy: -135.961283 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -481.449279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.449279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.020987 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -127.877 Base-Backbone interact. energy: -0.234 local terms energy: -123.137813 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -36.385 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: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -616.951956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.951956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.228518 (E_RNA) where: Base-Base interactions energy: -448.835 where: short stacking energy: -172.879 Base-Backbone interact. energy: -0.001 local terms energy: -168.392278 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -605.326404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.326404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.555710 (E_RNA) where: Base-Base interactions energy: -447.327 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.003 local terms energy: -158.566362 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -581.998986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457929 (E_RNA) where: Base-Base interactions energy: -421.056 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.591 local terms energy: -160.810981 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -587.428991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.428991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.487592 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.001 local terms energy: -145.902182 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -47.841 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: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -587.452356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.452356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.610572 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.004 local terms energy: -153.998163 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -49.506 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -566.256402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.256402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549016 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.005 local terms energy: -139.650834 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -575.725859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.725859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894734 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.014 local terms energy: -147.037364 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -563.347650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.347650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858380 (E_RNA) where: Base-Base interactions energy: -409.694 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.296 local terms energy: -153.906026 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -557.376601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.376601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.589075 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.223 local terms energy: -142.188057 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -51.286 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: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -489.911639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.911639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.543440 (E_RNA) where: Base-Base interactions energy: -359.864 where: short stacking energy: -138.901 Base-Backbone interact. energy: -0.116 local terms energy: -131.563628 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -609.257525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.257525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.407313 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.008 local terms energy: -167.672885 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.895 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -595.592682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.592682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236682 (E_RNA) where: Base-Base interactions energy: -442.886 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.004 local terms energy: -153.346835 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -52.596 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: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -584.554312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.554312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999592 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.000 local terms energy: -154.782351 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -587.568011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.568011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875112 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -168.553 Base-Backbone interact. energy: -0.001 local terms energy: -157.077572 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -50.964 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -576.666564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.666564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.844134 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.296 local terms energy: -156.141863 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -576.646501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.646501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150951 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.214 local terms energy: -153.687976 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -49.844 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -566.472036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.472036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733715 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.004 local terms energy: -149.524639 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -574.430848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.430848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.597766 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.001 local terms energy: -139.755007 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -558.292025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.523719 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.036 local terms energy: -148.893700 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -489.297318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.297318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223267 (E_RNA) where: Base-Base interactions energy: -372.440 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.035 local terms energy: -117.747766 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -605.946503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372902 (E_RNA) where: Base-Base interactions energy: -450.447 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.004 local terms energy: -156.303235 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -597.402127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.402127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613111 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.003 local terms energy: -159.929312 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.254 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: 273 Temperature: 1.000000 Total energy: -596.138230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.138230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.332644 (E_RNA) where: Base-Base interactions energy: -444.644 where: short stacking energy: -176.067 Base-Backbone interact. energy: -0.238 local terms energy: -151.450077 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -49.233 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.473910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.473910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.263771 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.004 local terms energy: -165.660115 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -586.414393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.414393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597846 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.026 local terms energy: -154.432735 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -52.047 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: 273 Temperature: 1.150000 Total energy: -578.430165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619845 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.134 local terms energy: -152.911264 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -566.996199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.996199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.556605 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.001 local terms energy: -144.620614 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -46.702 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: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -562.797293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.797293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.998028 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.026 local terms energy: -144.431558 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -45.411 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -572.038893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.038893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.391476 (E_RNA) where: Base-Base interactions energy: -416.440 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.001 local terms energy: -155.949946 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.218 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: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -461.932695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.932695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.258603 (E_RNA) where: Base-Base interactions energy: -337.208 where: short stacking energy: -127.606 Base-Backbone interact. energy: -0.548 local terms energy: -126.901276 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -611.767755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.902259 (E_RNA) where: Base-Base interactions energy: -445.761 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.008 local terms energy: -166.132871 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -50.378 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: 274 Temperature: 0.950000 Total energy: -600.488675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.488675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782470 (E_RNA) where: Base-Base interactions energy: -433.804 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.006 local terms energy: -166.972425 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -594.539970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.539970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.832399 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.001 local terms energy: -161.938882 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -49.567 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: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -587.293596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.293596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933593 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.001 local terms energy: -154.746105 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.530 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -584.401491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.566109 (E_RNA) where: Base-Base interactions energy: -435.270 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.003 local terms energy: -149.292734 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.069 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -572.883260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.883260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212610 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -162.377 Base-Backbone interact. energy: 0.628 local terms energy: -149.904160 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -566.372576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.372576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.606389 (E_RNA) where: Base-Base interactions energy: -425.785 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.178 local terms energy: -140.642817 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -47.802 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: 274 Temperature: 1.250000 Total energy: -567.795460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.795460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.027598 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.001 local terms energy: -147.328964 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -49.833 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: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -556.135363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.135363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338541 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -149.803 Base-Backbone interact. energy: -0.469 local terms energy: -149.413608 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -454.298421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.298421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.574235 (E_RNA) where: Base-Base interactions energy: -337.048 where: short stacking energy: -124.698 Base-Backbone interact. energy: 2.477 local terms energy: -123.003106 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -601.429958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.429958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.518464 (E_RNA) where: Base-Base interactions energy: -437.401 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.041 local terms energy: -164.076441 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -607.350746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.350746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.735136 (E_RNA) where: Base-Base interactions energy: -443.228 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.004 local terms energy: -164.503116 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -52.114 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: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -600.135511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578470 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.002 local terms energy: -162.166934 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.106 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: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -586.812801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.812801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.043183 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.002 local terms energy: -154.163041 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.006 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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -580.139786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.139786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465248 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -170.105 Base-Backbone interact. energy: -0.001 local terms energy: -151.396228 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -580.137181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.137181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461707 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -166.434 Base-Backbone interact. energy: 0.241 local terms energy: -152.450331 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -565.009434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280654 (E_RNA) where: Base-Base interactions energy: -417.236 where: short stacking energy: -156.822 Base-Backbone interact. energy: -0.285 local terms energy: -147.760321 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.460 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -560.429061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.429061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.818118 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.157 local terms energy: -143.188086 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -548.266232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.266232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834955 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.157 local terms energy: -133.377763 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -47.752 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: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -480.893724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.893724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.032922 (E_RNA) where: Base-Base interactions energy: -360.285 where: short stacking energy: -131.553 Base-Backbone interact. energy: -1.436 local terms energy: -120.311462 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -609.328396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.328396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.725206 (E_RNA) where: Base-Base interactions energy: -445.930 where: short stacking energy: -173.950 Base-Backbone interact. energy: -0.001 local terms energy: -163.793603 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -611.085936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.085936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.168496 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -174.861 Base-Backbone interact. energy: -0.001 local terms energy: -168.807743 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -600.809964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.809964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086281 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.002 local terms energy: -158.085169 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -585.803850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.803850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.182782 (E_RNA) where: Base-Base interactions energy: -428.575 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.041 local terms energy: -157.566250 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -47.228 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: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.213515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714662 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.129 local terms energy: -151.066161 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -585.745599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.155604 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.012 local terms energy: -157.401914 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -51.096 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -568.781789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.781789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361101 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.004 local terms energy: -142.902106 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -551.112152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.112152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.711322 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.255 local terms energy: -142.778668 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -547.083336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.083336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.519091 (E_RNA) where: Base-Base interactions energy: -403.539 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.330 local terms energy: -143.650392 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -487.788792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.788792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.199393 (E_RNA) where: Base-Base interactions energy: -361.387 where: short stacking energy: -139.257 Base-Backbone interact. energy: 4.320 local terms energy: -133.132442 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -616.096926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.096926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297190 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.002 local terms energy: -171.106848 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -614.466621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.466621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.582605 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.000 local terms energy: -170.534261 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.363 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -597.721666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.721666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.253565 (E_RNA) where: Base-Base interactions energy: -433.218 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.123 local terms energy: -165.591446 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -592.410495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.410495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.533889 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.006 local terms energy: -161.516229 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -579.490513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.490513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680293 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.125 local terms energy: -152.706537 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -47.235 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -561.607703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.607703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041367 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.022 local terms energy: -146.548855 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -47.177 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -575.877394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.877394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338446 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.000 local terms energy: -150.135016 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -565.631137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877931 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.009 local terms energy: -145.114239 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -47.949 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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -546.484870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.484870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807121 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.002 local terms energy: -134.360505 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.255 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: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -473.062928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.062928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.110446 (E_RNA) where: Base-Base interactions energy: -343.350 where: short stacking energy: -134.389 Base-Backbone interact. energy: 2.268 local terms energy: -137.028281 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -607.701593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.747414 (E_RNA) where: Base-Base interactions energy: -452.991 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.042 local terms energy: -154.715034 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -52.930 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -604.141245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.141245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.536418 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.001 local terms energy: -167.607995 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -52.475 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: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -593.603271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.603271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738218 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.043 local terms energy: -161.461000 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -49.545 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: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -598.635398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.635398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740890 (E_RNA) where: Base-Base interactions energy: -433.146 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.001 local terms energy: -165.593642 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -579.670142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030784 (E_RNA) where: Base-Base interactions energy: -427.467 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.001 local terms energy: -152.563541 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -579.903412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.168800 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.000 local terms energy: -149.754218 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -570.065744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.065744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.185833 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.003 local terms energy: -144.543318 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -563.592858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.592858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.183828 (E_RNA) where: Base-Base interactions energy: -417.737 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.042 local terms energy: -146.404627 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -49.770 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: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -553.055789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.055789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.179907 (E_RNA) where: Base-Base interactions energy: -414.318 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.042 local terms energy: -138.819576 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -46.141 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: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -484.769118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.769118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009907 (E_RNA) where: Base-Base interactions energy: -353.672 where: short stacking energy: -137.527 Base-Backbone interact. energy: 0.551 local terms energy: -133.889341 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -610.323158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.323158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.686972 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.000 local terms energy: -166.272317 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -51.844 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: 279 Temperature: 0.950000 Total energy: -609.325420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.325420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530243 (E_RNA) where: Base-Base interactions energy: -444.527 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.009 local terms energy: -165.524527 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -592.863482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.315203 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.000 local terms energy: -155.635782 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -591.707032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002610 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.002 local terms energy: -165.155535 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -577.774007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.946986 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.002 local terms energy: -151.235053 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -578.306531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.558958 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.004 local terms energy: -150.539014 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -574.559937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.559937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.974608 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -168.235 Base-Backbone interact. energy: -0.240 local terms energy: -143.560178 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -565.585568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.585568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.150598 (E_RNA) where: Base-Base interactions energy: -424.192 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.004 local terms energy: -141.954033 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.305 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: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -547.723852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.723852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.032432 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -153.328 Base-Backbone interact. energy: -0.001 local terms energy: -141.258195 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -485.600087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.600087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.587642 (E_RNA) where: Base-Base interactions energy: -355.788 where: short stacking energy: -136.303 Base-Backbone interact. energy: -0.271 local terms energy: -133.528110 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 3.988 (S_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: 280 Temperature: 0.900000 Total energy: -612.900324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.900324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.167400 (E_RNA) where: Base-Base interactions energy: -441.763 where: short stacking energy: -171.275 Base-Backbone interact. energy: -0.001 local terms energy: -171.403415 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -50.920 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: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -606.169059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.169059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.460653 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.041 local terms energy: -165.225119 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -606.580370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.997315 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.004 local terms energy: -170.789257 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.926 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -595.655020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741743 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.004 local terms energy: -157.745726 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.362 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: 280 Temperature: 1.100000 Total energy: -589.407991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.407991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713117 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.006 local terms energy: -152.939517 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -50.184 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: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -572.203377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.322758 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.010 local terms energy: -151.439622 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -583.363502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.363502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.990477 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.001 local terms energy: -163.009981 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.141 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: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -559.064329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352746 (E_RNA) where: Base-Base interactions energy: -412.006 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.042 local terms energy: -147.304676 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -556.325674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.325674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.538565 (E_RNA) where: Base-Base interactions energy: -417.690 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.241 local terms energy: -138.607548 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -47.680 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: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -480.906658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.906658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.994051 (E_RNA) where: Base-Base interactions energy: -358.017 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.390 local terms energy: -124.927634 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -614.401112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.401112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.679486 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.005 local terms energy: -172.910382 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.989 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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -612.175843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.175843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.480111 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.002 local terms energy: -166.447251 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -594.472921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634829 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -173.641 Base-Backbone interact. energy: -0.002 local terms energy: -150.192089 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.874 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: 281 Temperature: 1.050000 Total energy: -587.308327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609810 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -163.673 Base-Backbone interact. energy: -0.000 local terms energy: -156.679908 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -582.368635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.490367 (E_RNA) where: Base-Base interactions energy: -428.209 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.651 local terms energy: -153.631126 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -573.558984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751777 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.002 local terms energy: -147.561512 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -579.385611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.385611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.896954 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.000 local terms energy: -156.863392 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -553.069368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.069368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273872 (E_RNA) where: Base-Base interactions energy: -419.309 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.001 local terms energy: -134.491131 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -556.620972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109298 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -158.508 Base-Backbone interact. energy: -0.000 local terms energy: -151.074062 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -50.347 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: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -481.253838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.253838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106398 (E_RNA) where: Base-Base interactions energy: -364.014 where: short stacking energy: -142.997 Base-Backbone interact. energy: 3.227 local terms energy: -121.319622 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -604.045786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.045786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226450 (E_RNA) where: Base-Base interactions energy: -443.968 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.002 local terms energy: -160.256448 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.791 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -613.062489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.191854 (E_RNA) where: Base-Base interactions energy: -446.746 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.000 local terms energy: -166.445235 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -50.024 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: 282 Temperature: 1.000000 Total energy: -589.245989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.245989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.301306 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.002 local terms energy: -147.102226 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -584.357622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.357622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578367 (E_RNA) where: Base-Base interactions energy: -430.485 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.002 local terms energy: -154.091185 where: bonds (distance) C4'-P energy: -10.917 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -49.686 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: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -589.939120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.939120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357450 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.239 local terms energy: -161.049643 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.353 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: 282 Temperature: 1.150000 Total energy: -573.438066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.751419 (E_RNA) where: Base-Base interactions energy: -419.639 where: short stacking energy: -154.899 Base-Backbone interact. energy: 1.102 local terms energy: -155.213774 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -568.172088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.415555 (E_RNA) where: Base-Base interactions energy: -424.724 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.005 local terms energy: -143.686815 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.615 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: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -564.405421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577321 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.239 local terms energy: -140.025754 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -557.434109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.434109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950441 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.595 local terms energy: -135.420622 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -473.309324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.309324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.212918 (E_RNA) where: Base-Base interactions energy: -361.105 where: short stacking energy: -129.772 Base-Backbone interact. energy: 1.767 local terms energy: -116.874698 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -601.692303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.784126 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.001 local terms energy: -156.623829 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -588.127405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.127405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389954 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -161.939 Base-Backbone interact. energy: -0.001 local terms energy: -153.012740 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -590.222018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.222018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.426120 (E_RNA) where: Base-Base interactions energy: -434.502 where: short stacking energy: -170.477 Base-Backbone interact. energy: -0.042 local terms energy: -155.881821 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -588.586679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.586679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.933716 (E_RNA) where: Base-Base interactions energy: -440.902 where: short stacking energy: -174.867 Base-Backbone interact. energy: -0.002 local terms energy: -148.030214 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.203 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -585.841507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.841507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.479262 (E_RNA) where: Base-Base interactions energy: -430.100 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.003 local terms energy: -156.376841 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -572.262502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570538 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.002 local terms energy: -144.647427 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -570.591156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.591156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.884339 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.000 local terms energy: -149.086612 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.744 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: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -558.110684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.429712 (E_RNA) where: Base-Base interactions energy: -407.677 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.001 local terms energy: -150.751801 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -48.360 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: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -561.105396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.105396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.183908 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -159.505 Base-Backbone interact. energy: -0.003 local terms energy: -144.142298 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -46.880 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -479.114771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.114771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.238831 (E_RNA) where: Base-Base interactions energy: -359.996 where: short stacking energy: -142.860 Base-Backbone interact. energy: 0.716 local terms energy: -123.067499 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -594.801620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.801620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.135342 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.001 local terms energy: -161.602893 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -601.123994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.123994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218013 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -171.800 Base-Backbone interact. energy: -0.002 local terms energy: -157.884690 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.459 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -595.905932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311563 (E_RNA) where: Base-Base interactions energy: -446.842 where: short stacking energy: -175.003 Base-Backbone interact. energy: -0.001 local terms energy: -149.477801 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.406 (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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -592.976197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.976197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.263061 (E_RNA) where: Base-Base interactions energy: -436.081 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.000 local terms energy: -157.181355 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -584.865142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.177596 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.056 local terms energy: -148.734529 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -48.542 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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -572.044531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.190912 (E_RNA) where: Base-Base interactions energy: -435.230 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.003 local terms energy: -137.248124 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -571.759425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833364 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.240 local terms energy: -139.301290 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -549.595225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.595225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.194237 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -151.838 Base-Backbone interact. energy: -0.003 local terms energy: -142.332933 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -566.954979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.954979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.511904 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -159.911 Base-Backbone interact. energy: -0.002 local terms energy: -144.862826 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -478.881710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.881710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.044847 (E_RNA) where: Base-Base interactions energy: -356.195 where: short stacking energy: -137.666 Base-Backbone interact. energy: 2.814 local terms energy: -132.877834 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -598.739908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.739908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939058 (E_RNA) where: Base-Base interactions energy: -439.295 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.008 local terms energy: -159.635965 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -598.638075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.638075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.741103 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -166.176 Base-Backbone interact. energy: 0.326 local terms energy: -163.333161 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -589.741042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.741042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220292 (E_RNA) where: Base-Base interactions energy: -428.493 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.015 local terms energy: -161.712318 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.859 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -584.835331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.299265 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.005 local terms energy: -149.324132 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -48.662 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -581.396367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.396367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.637071 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.001 local terms energy: -145.026378 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -50.582 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -576.145480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.145480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312820 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.042 local terms energy: -150.983588 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -542.529253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.150063 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.008 local terms energy: -124.871927 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -556.976305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.976305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107875 (E_RNA) where: Base-Base interactions energy: -414.553 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.294 local terms energy: -142.260928 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.101 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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -562.470002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.470002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652557 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.126 local terms energy: -154.895874 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.761 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -475.397912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.397912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.043853 (E_RNA) where: Base-Base interactions energy: -352.730 where: short stacking energy: -132.436 Base-Backbone interact. energy: -1.030 local terms energy: -124.284488 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 2.646 (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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -606.864243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.864243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.248594 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -174.984 Base-Backbone interact. energy: -0.001 local terms energy: -169.755352 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -53.409 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -601.867609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.066913 (E_RNA) where: Base-Base interactions energy: -441.730 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.001 local terms energy: -160.336526 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -46.746 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: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -596.252816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.252816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.307061 (E_RNA) where: Base-Base interactions energy: -441.844 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.001 local terms energy: -154.462101 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -586.601577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.824165 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.002 local terms energy: -161.844901 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -578.712899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.712899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041770 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.292 local terms energy: -148.552577 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -583.566275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.566275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.827089 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.002 local terms energy: -154.341941 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -571.660322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534421 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.412 local terms energy: -154.111850 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -549.097145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.357867 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.001 local terms energy: -140.036327 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -46.888 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: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -552.915043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.915043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.066358 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.014 local terms energy: -140.835336 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.162 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: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -475.258698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.258698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.594137 (E_RNA) where: Base-Base interactions energy: -354.144 where: short stacking energy: -129.872 Base-Backbone interact. energy: 6.269 local terms energy: -130.043647 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -603.375788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629455 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.007 local terms energy: -160.829314 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -606.805834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.805834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169572 (E_RNA) where: Base-Base interactions energy: -448.217 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.001 local terms energy: -158.951199 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.668 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -594.716202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.716202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.605217 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -175.994 Base-Backbone interact. energy: -0.048 local terms energy: -152.370720 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -50.496 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: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -591.791705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.944986 (E_RNA) where: Base-Base interactions energy: -433.835 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.001 local terms energy: -158.109344 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.516 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: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -579.453520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.453520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.819695 (E_RNA) where: Base-Base interactions energy: -428.156 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.586 local terms energy: -151.077388 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -578.430532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.451691 (E_RNA) where: Base-Base interactions energy: -425.996 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.001 local terms energy: -152.454727 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -569.547696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.547696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.967358 (E_RNA) where: Base-Base interactions energy: -410.754 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.001 local terms energy: -159.212332 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.330 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: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -561.174184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.174184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594391 (E_RNA) where: Base-Base interactions energy: -420.435 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.001 local terms energy: -141.158200 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -525.114285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.114285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.363323 (E_RNA) where: Base-Base interactions energy: -395.088 where: short stacking energy: -148.079 Base-Backbone interact. energy: -0.631 local terms energy: -129.644477 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -488.085276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.085276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.941491 (E_RNA) where: Base-Base interactions energy: -356.495 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.099 local terms energy: -135.625044 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 3.856 (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: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -611.516520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.516520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.549018 (E_RNA) where: Base-Base interactions energy: -451.947 where: short stacking energy: -175.403 Base-Backbone interact. energy: -0.123 local terms energy: -159.479237 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -598.967559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.967559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.162647 (E_RNA) where: Base-Base interactions energy: -438.678 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.061 local terms energy: -160.424299 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -50.492 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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -601.579440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.579440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760071 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -173.193 Base-Backbone interact. energy: -0.468 local terms energy: -156.987474 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -585.342854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.342854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.537078 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.001 local terms energy: -158.038697 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -49.706 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -579.177652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.177652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438059 (E_RNA) where: Base-Base interactions energy: -432.744 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.280 local terms energy: -146.693348 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -577.235583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742723 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.002 local terms energy: -154.591203 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -557.757264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.757264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.167488 (E_RNA) where: Base-Base interactions energy: -406.507 where: short stacking energy: -152.547 Base-Backbone interact. energy: -0.002 local terms energy: -151.658149 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -45.745 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: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -549.434949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.434949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794312 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.003 local terms energy: -146.130352 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -49.329 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -539.472145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.472145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.988386 (E_RNA) where: Base-Base interactions energy: -401.114 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.057 local terms energy: -138.816517 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -46.105 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -483.792646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.792646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.956586 (E_RNA) where: Base-Base interactions energy: -354.842 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.281 local terms energy: -129.833573 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -611.025514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.025514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.211822 (E_RNA) where: Base-Base interactions energy: -440.123 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.000 local terms energy: -171.088464 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -604.797304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.358656 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.283 local terms energy: -161.981652 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.700 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -591.335477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.719354 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.062 local terms energy: -164.899614 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -588.218367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472544 (E_RNA) where: Base-Base interactions energy: -429.907 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.001 local terms energy: -158.564612 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -583.364394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.364394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.596463 (E_RNA) where: Base-Base interactions energy: -432.569 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.002 local terms energy: -151.025127 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -573.650388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.650388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889890 (E_RNA) where: Base-Base interactions energy: -418.423 where: short stacking energy: -164.465 Base-Backbone interact. energy: -0.055 local terms energy: -155.411760 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -50.315 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -575.615160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.615160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.071250 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -157.068 Base-Backbone interact. energy: -0.211 local terms energy: -155.385144 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -562.194364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.194364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574013 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.582 local terms energy: -152.673479 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.914 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -549.346803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.700592 (E_RNA) where: Base-Base interactions energy: -413.496 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.004 local terms energy: -136.201078 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -490.212946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.212946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.739922 (E_RNA) where: Base-Base interactions energy: -363.022 where: short stacking energy: -132.920 Base-Backbone interact. energy: 1.396 local terms energy: -130.639906 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -612.150900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.150900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.320971 (E_RNA) where: Base-Base interactions energy: -446.398 where: short stacking energy: -174.171 Base-Backbone interact. energy: -0.004 local terms energy: -165.918841 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -603.174129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.174129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.445455 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.000 local terms energy: -166.130492 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -28.155 tors. eta vs tors. theta energy: -50.582 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: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -595.084423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.084423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355949 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.001 local terms energy: -159.957166 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -48.865 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: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -585.775532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931914 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.041 local terms energy: -153.312399 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -573.969096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.969096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616931 (E_RNA) where: Base-Base interactions energy: -415.560 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.002 local terms energy: -159.055211 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -569.130838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.425225 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.000 local terms energy: -150.781574 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -573.916634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.916634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.126070 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.001 local terms energy: -149.004539 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -51.672 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -574.501147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.501147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718755 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.005 local terms energy: -143.464387 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -488.302607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.302607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.122667 (E_RNA) where: Base-Base interactions energy: -364.048 where: short stacking energy: -133.670 Base-Backbone interact. energy: 3.043 local terms energy: -130.118107 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 2.820 (S_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: 290 Temperature: 1.350000 Total energy: -543.587066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.587066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.796243 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.003 local terms energy: -149.504282 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -49.813 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: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -608.168985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.763829 (E_RNA) where: Base-Base interactions energy: -442.437 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.001 local terms energy: -166.326559 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -50.385 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -601.900119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.152953 (E_RNA) where: Base-Base interactions energy: -440.692 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.156 local terms energy: -161.304865 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -50.713 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -597.507137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.507137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.618404 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.004 local terms energy: -159.490581 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.795 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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -591.563778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.563778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.949470 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.002 local terms energy: -161.397135 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -568.395573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.580620 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.006 local terms energy: -150.462585 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -572.933729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.933729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.172102 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -163.720 Base-Backbone interact. energy: -0.001 local terms energy: -144.385897 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -565.030697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.030697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186300 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -162.977 Base-Backbone interact. energy: -0.002 local terms energy: -146.402168 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -45.904 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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -565.995368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.995368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.932169 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.002 local terms energy: -149.381425 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -498.143567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.143567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.787646 (E_RNA) where: Base-Base interactions energy: -373.141 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.052 local terms energy: -126.672196 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -535.003453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.003453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.217996 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.016 local terms energy: -131.894942 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -46.916 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -613.397543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.397543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.537278 (E_RNA) where: Base-Base interactions energy: -445.416 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.000 local terms energy: -168.121418 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -600.610923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.610923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.063006 (E_RNA) where: Base-Base interactions energy: -434.024 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.016 local terms energy: -167.023204 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -586.292681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.292681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387241 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -163.969 Base-Backbone interact. energy: 1.011 local terms energy: -157.023959 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -50.004 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: 292 Temperature: 1.050000 Total energy: -590.846763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.846763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974322 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -175.505 Base-Backbone interact. energy: -0.001 local terms energy: -144.902712 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -46.537 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -589.475708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.475708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.549236 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.124 local terms energy: -158.617487 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -47.132 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: 1 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -584.398155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.625782 (E_RNA) where: Base-Base interactions energy: -433.853 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.575 local terms energy: -150.198256 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -47.605 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: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -567.224493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.224493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.441570 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -157.618 Base-Backbone interact. energy: 0.734 local terms energy: -157.972043 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.710 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: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -562.464165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.464165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.550565 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.002 local terms energy: -140.232260 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -545.761813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.761813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.897883 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.103 local terms energy: -130.930109 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -46.082 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -489.127951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.127951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998150 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -144.329 Base-Backbone interact. energy: -1.134 local terms energy: -121.011715 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -609.012622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.012622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.362248 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.004 local terms energy: -168.538663 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -591.706969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.706969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851515 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.025 local terms energy: -159.860620 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -605.552386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.552386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.626381 (E_RNA) where: Base-Base interactions energy: -443.482 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.001 local terms energy: -162.143290 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -590.634614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.784717 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.290 local terms energy: -160.729415 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -48.075 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: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -573.535247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.535247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793619 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.001 local terms energy: -152.338123 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -584.729423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.729423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.913311 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.000 local terms energy: -162.063196 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -562.384651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.384651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652387 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.002 local terms energy: -135.640050 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -565.187073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815926 (E_RNA) where: Base-Base interactions energy: -419.278 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.006 local terms energy: -146.532736 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -554.010135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.010135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.336801 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.251 local terms energy: -144.241211 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -514.903094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.903094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.880396 (E_RNA) where: Base-Base interactions energy: -385.404 where: short stacking energy: -145.601 Base-Backbone interact. energy: 0.829 local terms energy: -131.305512 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -38.356 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -608.681627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.681627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.810620 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.001 local terms energy: -168.506758 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -610.353593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.469174 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.001 local terms energy: -166.943900 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -51.799 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -598.041956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.110322 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.010 local terms energy: -161.343832 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -586.751675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.195496 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.125 local terms energy: -162.918841 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.064 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: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -587.874721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.378224 (E_RNA) where: Base-Base interactions energy: -432.633 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.001 local terms energy: -155.745216 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -580.934159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.934159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.196841 (E_RNA) where: Base-Base interactions energy: -431.944 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.001 local terms energy: -149.251935 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -563.946251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276639 (E_RNA) where: Base-Base interactions energy: -414.820 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.002 local terms energy: -149.454105 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -46.888 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -547.189452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.189452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.595005 (E_RNA) where: Base-Base interactions energy: -413.003 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.011 local terms energy: -134.581169 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -517.666750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.666750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.249866 (E_RNA) where: Base-Base interactions energy: -386.862 where: short stacking energy: -137.600 Base-Backbone interact. energy: 0.510 local terms energy: -133.186951 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -545.238880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.238880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.979046 (E_RNA) where: Base-Base interactions energy: -409.477 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.218 local terms energy: -136.283939 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -48.632 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -613.639732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.639732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.954867 (E_RNA) where: Base-Base interactions energy: -449.072 where: short stacking energy: -177.252 Base-Backbone interact. energy: -0.043 local terms energy: -164.840323 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.698 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -602.939621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235893 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.000 local terms energy: -162.133049 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -600.848588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.848588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.409781 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.001 local terms energy: -157.753611 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -50.388 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -592.549767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.309653 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.414 local terms energy: -155.560008 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -581.347639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.347639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.756237 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.002 local terms energy: -163.142829 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.608 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: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -578.973388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.973388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.542651 (E_RNA) where: Base-Base interactions energy: -426.999 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.002 local terms energy: -152.541338 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -48.939 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: 295 Temperature: 1.200000 Total energy: -573.248317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.248317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.678966 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.267 local terms energy: -150.040200 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -515.220948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.220948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.852784 (E_RNA) where: Base-Base interactions energy: -387.644 where: short stacking energy: -140.298 Base-Backbone interact. energy: 1.178 local terms energy: -132.506963 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -552.124622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.124622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324884 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.010 local terms energy: -141.645832 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -45.035 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -539.349284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.349284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.688846 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -157.043 Base-Backbone interact. energy: 0.040 local terms energy: -136.717792 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -45.967 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: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -611.354185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.354185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.517329 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -176.481 Base-Backbone interact. energy: -0.002 local terms energy: -162.830144 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -607.930471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.060879 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.003 local terms energy: -165.379252 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.876 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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -596.009816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.009816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.051927 (E_RNA) where: Base-Base interactions energy: -439.519 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.239 local terms energy: -156.293480 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -46.799 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: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -594.026285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.026285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.409858 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.000 local terms energy: -160.446460 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -576.701899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434552 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.002 local terms energy: -156.684337 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -49.164 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -576.137689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373786 (E_RNA) where: Base-Base interactions energy: -426.520 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.002 local terms energy: -149.851465 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.224 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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -526.355717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.355717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.820695 (E_RNA) where: Base-Base interactions energy: -395.339 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.073 local terms energy: -132.407889 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -568.311534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.311534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.465733 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.005 local terms energy: -137.895555 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -46.881 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: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -541.682858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.682858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.284294 (E_RNA) where: Base-Base interactions energy: -411.125 where: short stacking energy: -160.073 Base-Backbone interact. energy: -0.015 local terms energy: -131.144240 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -45.872 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: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -533.664407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.664407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.818609 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.003 local terms energy: -134.674002 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -605.512219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.512219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680932 (E_RNA) where: Base-Base interactions energy: -441.600 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.044 local terms energy: -164.036454 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -600.899845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.899845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282210 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.002 local terms energy: -166.303617 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -597.945595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.256572 (E_RNA) where: Base-Base interactions energy: -438.677 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.001 local terms energy: -159.579080 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -598.279800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.775421 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.042 local terms energy: -165.172715 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -580.099845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.099845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.292085 (E_RNA) where: Base-Base interactions energy: -433.678 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.293 local terms energy: -146.320719 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -47.973 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: 297 Temperature: 1.150000 Total energy: -578.496137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.496137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.833416 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.015 local terms energy: -143.820555 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -512.199865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.199865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.066824 (E_RNA) where: Base-Base interactions energy: -373.352 where: short stacking energy: -141.837 Base-Backbone interact. energy: -0.257 local terms energy: -139.458284 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -545.731905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.731905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.916415 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.008 local terms energy: -138.509792 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -45.133 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: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -565.809268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.809268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.528172 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.001 local terms energy: -148.912591 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -50.708 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: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -539.164208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.444449 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.001 local terms energy: -130.377741 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -47.382 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -605.658601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.658601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796534 (E_RNA) where: Base-Base interactions energy: -435.582 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.012 local terms energy: -170.202203 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -52.039 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: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -600.947453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.947453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.127698 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.487 local terms energy: -161.078409 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -598.935784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.403934 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -168.836 Base-Backbone interact. energy: -0.000 local terms energy: -162.861022 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -51.556 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: 298 Temperature: 1.050000 Total energy: -589.869648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.992449 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.159 local terms energy: -160.112999 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.266 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: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -576.870881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.870881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.983054 (E_RNA) where: Base-Base interactions energy: -427.624 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.282 local terms energy: -149.077318 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -47.211 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: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -569.640738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.640738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823429 (E_RNA) where: Base-Base interactions energy: -417.161 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.002 local terms energy: -152.661220 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -567.293866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.293866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.428987 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.001 local terms energy: -149.354790 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -48.273 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -529.555624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.555624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.002957 (E_RNA) where: Base-Base interactions energy: -387.681 where: short stacking energy: -139.984 Base-Backbone interact. energy: 1.319 local terms energy: -143.640155 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -38.899 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: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -544.002637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.002637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.441308 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.168 local terms energy: -132.595595 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -46.898 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: 298 Temperature: 1.350000 Total energy: -543.608037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.608037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.769105 (E_RNA) where: Base-Base interactions energy: -407.571 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.001 local terms energy: -136.197274 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -50.377 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -608.123643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.123643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.265982 (E_RNA) where: Base-Base interactions energy: -444.707 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.000 local terms energy: -163.558718 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.805 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: 299 Temperature: 0.950000 Total energy: -596.237862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.237862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.743487 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.007 local terms energy: -166.830695 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.912 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: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -599.018093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.018093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161892 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.176 local terms energy: -166.626998 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.552 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: 299 Temperature: 1.050000 Total energy: -591.377261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481207 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.002 local terms energy: -143.580483 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -48.247 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: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -573.303769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.303769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.285433 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -154.223 Base-Backbone interact. energy: -0.002 local terms energy: -162.588672 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -580.366762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.366762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637372 (E_RNA) where: Base-Base interactions energy: -433.173 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.002 local terms energy: -147.462793 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.663 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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -557.279130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.508093 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.006 local terms energy: -144.809167 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -49.810 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: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -561.878444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.318031 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.002 local terms energy: -146.026225 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -518.939619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.939619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.749256 (E_RNA) where: Base-Base interactions energy: -386.629 where: short stacking energy: -146.742 Base-Backbone interact. energy: 3.979 local terms energy: -137.098922 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -542.068971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.780166 (E_RNA) where: Base-Base interactions energy: -413.964 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.000 local terms energy: -128.815554 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -45.222 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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -607.392513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.392513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.603152 (E_RNA) where: Base-Base interactions energy: -442.721 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.001 local terms energy: -164.881359 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -595.048539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.048539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.254102 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.000 local terms energy: -156.587090 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -609.112699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.112699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170617 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.000 local terms energy: -166.846340 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.331 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: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -584.180588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.180588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629766 (E_RNA) where: Base-Base interactions energy: -431.157 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.001 local terms energy: -153.472362 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -50.182 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: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -577.898639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.898639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061637 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.081 local terms energy: -146.944491 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -577.284009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.284009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.565008 (E_RNA) where: Base-Base interactions energy: -429.851 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.001 local terms energy: -147.713239 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -568.324911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558569 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -160.714 Base-Backbone interact. energy: 0.065 local terms energy: -150.341988 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -48.626 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -558.996489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.996489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.211761 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.419 local terms energy: -144.381905 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -46.823 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -559.815260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.815260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.571220 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -158.756 Base-Backbone interact. energy: -0.290 local terms energy: -142.806572 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -495.749304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.749304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.327023 (E_RNA) where: Base-Base interactions energy: -376.662 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.140 local terms energy: -119.525399 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -603.336918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.336918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.432746 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.001 local terms energy: -158.965736 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.761 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: 301 Temperature: 0.950000 Total energy: -599.595109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.595109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.769895 (E_RNA) where: Base-Base interactions energy: -439.288 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.002 local terms energy: -160.479404 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -589.406705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.406705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.780074 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.001 local terms energy: -150.554019 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -48.764 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: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -589.261659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.261659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.918389 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -163.376 Base-Backbone interact. energy: -0.049 local terms energy: -164.496454 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -583.020599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.020599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.420753 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -149.489024 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -577.572579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.572579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.033923 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.003 local terms energy: -155.546952 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -582.701806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.953211 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.851 local terms energy: -151.637610 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -560.693070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.862944 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.001 local terms energy: -135.392456 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -45.180 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -548.746395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.746395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.363783 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.123 local terms energy: -133.493476 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -48.243 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: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -460.752726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.752726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.477719 (E_RNA) where: Base-Base interactions energy: -340.949 where: short stacking energy: -128.319 Base-Backbone interact. energy: 1.556 local terms energy: -124.085401 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -611.952057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.952057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.046275 (E_RNA) where: Base-Base interactions energy: -449.687 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.002 local terms energy: -162.357807 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.958 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -587.969727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.969727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.042361 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -170.687 Base-Backbone interact. energy: -0.002 local terms energy: -156.369297 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -595.884532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.884532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.118624 (E_RNA) where: Base-Base interactions energy: -435.415 where: short stacking energy: -172.548 Base-Backbone interact. energy: -0.027 local terms energy: -160.676115 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -49.218 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: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -587.628876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.628876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.846369 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -155.505169 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.220808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.383594 (E_RNA) where: Base-Base interactions energy: -423.278 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.012 local terms energy: -157.093097 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -578.821540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021079 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.000 local terms energy: -154.543766 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.566 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: 302 Temperature: 1.200000 Total energy: -568.533272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061812 (E_RNA) where: Base-Base interactions energy: -424.720 where: short stacking energy: -162.905 Base-Backbone interact. energy: -0.001 local terms energy: -144.340717 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -564.897016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.897016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273882 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.004 local terms energy: -138.789969 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -548.279583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.279583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.882125 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.126 local terms energy: -136.146742 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -430.315235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.315235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.832527 (E_RNA) where: Base-Base interactions energy: -323.860 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.022 local terms energy: -114.399170 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -608.574236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.574236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.703547 (E_RNA) where: Base-Base interactions energy: -446.579 where: short stacking energy: -177.663 Base-Backbone interact. energy: -0.001 local terms energy: -162.123874 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -52.100 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: 303 Temperature: 0.950000 Total energy: -610.362997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.362997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.434986 (E_RNA) where: Base-Base interactions energy: -440.895 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.123 local terms energy: -169.417643 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -51.557 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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -588.836275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.021906 (E_RNA) where: Base-Base interactions energy: -430.696 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.000 local terms energy: -158.325820 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -51.230 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: 303 Temperature: 1.050000 Total energy: -592.225568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348564 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.014 local terms energy: -158.282079 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.929 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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -579.601079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.601079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.816534 (E_RNA) where: Base-Base interactions energy: -425.977 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.004 local terms energy: -153.835622 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -569.302291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.302291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.817318 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.488 local terms energy: -156.036436 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -46.518 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -584.617492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.617492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.814658 (E_RNA) where: Base-Base interactions energy: -432.525 where: short stacking energy: -172.135 Base-Backbone interact. energy: -0.000 local terms energy: -152.289470 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -554.238571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.238571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.793863 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.010 local terms energy: -147.552251 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -48.107 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -545.276469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.276469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.673115 (E_RNA) where: Base-Base interactions energy: -406.756 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.012 local terms energy: -138.904776 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -46.960 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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -464.812485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.812485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.364935 (E_RNA) where: Base-Base interactions energy: -341.632 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.116 local terms energy: -127.617007 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 4.552 (S_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: -597.314613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432911 (E_RNA) where: Base-Base interactions energy: -443.369 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.005 local terms energy: -154.059022 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -606.469901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.469901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.613434 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.001 local terms energy: -167.528908 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -599.946843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.946843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090253 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.001 local terms energy: -160.767080 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -584.392169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.392169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.614581 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.023 local terms energy: -159.628927 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.537 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: 304 Temperature: 1.100000 Total energy: -584.691885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.691885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.044285 (E_RNA) where: Base-Base interactions energy: -432.127 where: short stacking energy: -168.592 Base-Backbone interact. energy: -0.004 local terms energy: -152.912991 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.380 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: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -581.285345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.285345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.694887 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.005 local terms energy: -147.474674 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.326 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: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -575.140889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.140889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.422526 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.001 local terms energy: -152.726386 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -47.336 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: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -546.104715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.104715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.286948 (E_RNA) where: Base-Base interactions energy: -401.818 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.368 local terms energy: -145.100904 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -558.714050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.714050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.051988 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.003 local terms energy: -136.114262 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -47.014 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: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -504.642652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.642652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.156409 (E_RNA) where: Base-Base interactions energy: -377.840 where: short stacking energy: -144.395 Base-Backbone interact. energy: -0.032 local terms energy: -127.284305 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -612.520374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.520374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.774720 (E_RNA) where: Base-Base interactions energy: -443.603 where: short stacking energy: -171.224 Base-Backbone interact. energy: -0.252 local terms energy: -168.919650 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -597.074570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.074570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296986 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.001 local terms energy: -163.623168 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -596.007315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.007315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113327 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.003 local terms energy: -157.709947 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -587.779909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.779909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.951943 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.001 local terms energy: -163.378235 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -575.390305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.749082 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.097 local terms energy: -155.594734 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -48.833 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: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -581.633167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.717005 (E_RNA) where: Base-Base interactions energy: -422.924 where: short stacking energy: -160.915 Base-Backbone interact. energy: -0.000 local terms energy: -158.792903 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -49.086 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: 305 Temperature: 1.200000 Total energy: -574.808102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211349 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.001 local terms energy: -151.607238 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.093 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: 7 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -575.681520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.317082 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.002 local terms energy: -151.872080 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -50.183 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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -529.970502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.970502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.562306 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -147.065 Base-Backbone interact. energy: -0.045 local terms energy: -142.279634 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -48.052 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: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -518.571151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.571151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255331 (E_RNA) where: Base-Base interactions energy: -382.984 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.087 local terms energy: -136.184772 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -599.626778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.626778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.888697 (E_RNA) where: Base-Base interactions energy: -442.218 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.002 local terms energy: -157.668581 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -600.287889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.287889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409060 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.001 local terms energy: -166.148395 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.782 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -595.347518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.347518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531996 (E_RNA) where: Base-Base interactions energy: -437.722 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.001 local terms energy: -157.808928 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -47.807 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: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -590.352659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.352659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.508943 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.003 local terms energy: -156.429059 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -576.918130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407510 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.001 local terms energy: -151.091678 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -571.803586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.803586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.247905 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.032 local terms energy: -152.150776 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -572.930476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250757 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.878 local terms energy: -157.829913 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -553.665799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.665799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.126964 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.001 local terms energy: -137.222921 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -557.629707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.936217 (E_RNA) where: Base-Base interactions energy: -417.685 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.008 local terms energy: -140.243619 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -51.606 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: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -506.993353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.993353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.142386 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -147.767 Base-Backbone interact. energy: 2.168 local terms energy: -142.476659 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -601.860827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.860827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012000 (E_RNA) where: Base-Base interactions energy: -438.725 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.002 local terms energy: -163.285298 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -601.888103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.888103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042674 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.001 local terms energy: -162.648870 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.820 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -596.279670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.537518 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -172.192 Base-Backbone interact. energy: -0.012 local terms energy: -164.350252 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -52.030 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -593.225260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.350108 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.002 local terms energy: -164.637938 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -574.300777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.300777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.728908 (E_RNA) where: Base-Base interactions energy: -425.005 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.003 local terms energy: -149.720950 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -49.933 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -577.298160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.298160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529804 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.001 local terms energy: -156.399819 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -49.896 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -559.694347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.977200 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -159.136 Base-Backbone interact. energy: -0.001 local terms energy: -145.943458 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -558.484236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798070 (E_RNA) where: Base-Base interactions energy: -415.753 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.006 local terms energy: -143.039494 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -49.662 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -551.454487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.454487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151411 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -156.059 Base-Backbone interact. energy: -0.016 local terms energy: -145.472102 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -499.894341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.417438 (E_RNA) where: Base-Base interactions energy: -368.702 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.403 local terms energy: -131.312422 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -44.446 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: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -599.031418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.031418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.199874 (E_RNA) where: Base-Base interactions energy: -444.695 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.043 local terms energy: -154.461328 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -596.078780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.078780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236108 (E_RNA) where: Base-Base interactions energy: -435.321 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.001 local terms energy: -160.914170 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -596.637761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.637761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.760128 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.218 local terms energy: -164.704308 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -585.882827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.882827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.167827 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.027 local terms energy: -149.155337 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -576.718322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914635 (E_RNA) where: Base-Base interactions energy: -434.623 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.014 local terms energy: -142.277490 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -578.450947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.450947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.502824 (E_RNA) where: Base-Base interactions energy: -422.448 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.004 local terms energy: -156.051185 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -565.558984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089458 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.040 local terms energy: -147.850279 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.032 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: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -558.932361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.932361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.416711 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.343 local terms energy: -146.998723 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -47.317 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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -514.491852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.491852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.285298 (E_RNA) where: Base-Base interactions energy: -384.407 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.212 local terms energy: -130.667014 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -544.863537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.863537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750427 (E_RNA) where: Base-Base interactions energy: -398.000 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.011 local terms energy: -149.028038 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -609.487384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.487384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.605203 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.002 local terms energy: -164.185795 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -601.933833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.933833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.172961 (E_RNA) where: Base-Base interactions energy: -443.629 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.001 local terms energy: -158.543357 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -593.319272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.319272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529871 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.001 local terms energy: -151.648301 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -50.192 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -589.163225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.471078 (E_RNA) where: Base-Base interactions energy: -435.860 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.001 local terms energy: -153.609939 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -49.796 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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -566.697067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.697067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934861 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.000 local terms energy: -149.570297 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -584.896218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.896218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.163398 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -165.796 Base-Backbone interact. energy: -0.004 local terms energy: -158.370822 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.539 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: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -575.675446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.675446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.860995 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.001 local terms energy: -158.593625 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -566.979593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.448666 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.043 local terms energy: -145.047269 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -513.612547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.612547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.341904 (E_RNA) where: Base-Base interactions energy: -380.940 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.021 local terms energy: -133.380637 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -539.969158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.969158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.371133 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.018 local terms energy: -132.905645 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -610.671307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.671307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.962193 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.001 local terms energy: -173.540982 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -52.586 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -610.150215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.150215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282330 (E_RNA) where: Base-Base interactions energy: -445.422 where: short stacking energy: -171.500 Base-Backbone interact. energy: -0.001 local terms energy: -164.859150 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -607.166149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.166149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.228828 (E_RNA) where: Base-Base interactions energy: -442.932 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.001 local terms energy: -164.296099 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -584.583039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.853382 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -162.960 Base-Backbone interact. energy: -0.002 local terms energy: -160.017864 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.306 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: 310 Temperature: 1.100000 Total energy: -577.854065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.854065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201475 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.003 local terms energy: -149.074442 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -49.616 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -581.178911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.178911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.545161 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.002 local terms energy: -155.084379 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -49.396 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -567.456146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.813140 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.046 local terms energy: -147.245849 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -561.911865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.911865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.345398 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.002 local terms energy: -139.479521 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -47.317 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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -528.001944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.001944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.766643 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -145.652 Base-Backbone interact. energy: -0.007 local terms energy: -142.425081 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.242 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -501.102798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.102798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.004617 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -137.472 Base-Backbone interact. energy: 0.645 local terms energy: -126.236860 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -608.339049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.339049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.419120 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.001 local terms energy: -163.282410 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -53.260 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: 311 Temperature: 0.950000 Total energy: -607.975656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.975656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.019590 (E_RNA) where: Base-Base interactions energy: -443.893 where: short stacking energy: -175.683 Base-Backbone interact. energy: -0.164 local terms energy: -163.962649 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.160 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -595.135542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.135542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554964 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.002 local terms energy: -159.167754 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -590.133878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.133878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.214884 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.004 local terms energy: -150.040073 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -51.426 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.186438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.186438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.215002 (E_RNA) where: Base-Base interactions energy: -431.386 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.015 local terms energy: -148.814636 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -581.000991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201531 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.003 local terms energy: -145.344594 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -566.475668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.716081 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.240 local terms energy: -150.696614 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -547.594838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.594838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688508 (E_RNA) where: Base-Base interactions energy: -420.139 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.012 local terms energy: -127.538068 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -556.075184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.075184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462934 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.004 local terms energy: -149.034045 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -47.870 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: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -522.987653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.987653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.747598 (E_RNA) where: Base-Base interactions energy: -388.418 where: short stacking energy: -143.621 Base-Backbone interact. energy: 7.620 local terms energy: -142.950196 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -42.164 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -613.388563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.388563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507014 (E_RNA) where: Base-Base interactions energy: -448.796 where: short stacking energy: -173.386 Base-Backbone interact. energy: -0.001 local terms energy: -165.059603 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -596.532504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.532504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119081 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.243 local terms energy: -164.003743 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.504 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -594.761925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.761925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.946788 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.002 local terms energy: -154.002909 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -590.152887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.152887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369276 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -172.267 Base-Backbone interact. energy: -0.005 local terms energy: -148.640749 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -586.337940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.337940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.406533 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.163 local terms energy: -155.616447 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -50.140 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -576.355606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.355606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764224 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.002 local terms energy: -153.141082 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -553.116472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.224188 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.001 local terms energy: -140.131794 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -568.908421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.908421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525975 (E_RNA) where: Base-Base interactions energy: -423.632 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.001 local terms energy: -145.892660 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -512.165026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.165026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.928259 (E_RNA) where: Base-Base interactions energy: -378.153 where: short stacking energy: -140.494 Base-Backbone interact. energy: -0.263 local terms energy: -134.512318 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -38.466 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: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -548.986522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.986522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187339 (E_RNA) where: Base-Base interactions energy: -409.942 where: short stacking energy: -155.882 Base-Backbone interact. energy: 3.422 local terms energy: -142.667212 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -50.734 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -611.093659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.093659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.225471 (E_RNA) where: Base-Base interactions energy: -447.241 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.004 local terms energy: -164.010565 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -600.388120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.388120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711359 (E_RNA) where: Base-Base interactions energy: -440.864 where: short stacking energy: -170.422 Base-Backbone interact. energy: -0.011 local terms energy: -159.836821 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -591.599798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.726032 (E_RNA) where: Base-Base interactions energy: -439.412 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.001 local terms energy: -152.312748 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -50.161 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: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.204880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.204880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.435024 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.004 local terms energy: -159.143112 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -49.838 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -584.325980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.325980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.663192 (E_RNA) where: Base-Base interactions energy: -434.982 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.001 local terms energy: -149.680232 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -551.951348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.951348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342209 (E_RNA) where: Base-Base interactions energy: -405.704 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.003 local terms energy: -146.635137 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -570.958775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.958775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.051909 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.002 local terms energy: -150.418442 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.365 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -567.466361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767952 (E_RNA) where: Base-Base interactions energy: -426.099 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.001 local terms energy: -141.668257 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -51.033 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: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -528.846237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.846237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.077878 (E_RNA) where: Base-Base interactions energy: -390.386 where: short stacking energy: -149.182 Base-Backbone interact. energy: 0.253 local terms energy: -138.944200 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -539.896517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.896517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.392312 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.004 local terms energy: -128.214943 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -43.380 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: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -618.248572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.248572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.383455 (E_RNA) where: Base-Base interactions energy: -451.466 where: short stacking energy: -178.787 Base-Backbone interact. energy: -0.001 local terms energy: -168.038751 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -609.708962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.708962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.993239 (E_RNA) where: Base-Base interactions energy: -441.122 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.004 local terms energy: -168.867863 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -607.043821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.043821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.261640 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.000 local terms energy: -171.140793 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -49.619 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -594.940178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.940178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.098566 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.001 local terms energy: -169.111996 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.804 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -566.808054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.808054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989539 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.240 local terms energy: -147.217699 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -50.113 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -579.345449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.345449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.828779 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.001 local terms energy: -153.098160 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -570.748149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804735 (E_RNA) where: Base-Base interactions energy: -415.990 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.285 local terms energy: -154.530115 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.016 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: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -569.241150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.951979 (E_RNA) where: Base-Base interactions energy: -418.923 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.158 local terms energy: -150.870700 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -554.682542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998675 (E_RNA) where: Base-Base interactions energy: -420.676 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.003 local terms energy: -134.320209 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -48.402 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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -521.593161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.593161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.027009 (E_RNA) where: Base-Base interactions energy: -383.317 where: short stacking energy: -146.678 Base-Backbone interact. energy: 0.616 local terms energy: -139.325912 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -44.017 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -617.239774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.239774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.441420 (E_RNA) where: Base-Base interactions energy: -454.189 where: short stacking energy: -174.580 Base-Backbone interact. energy: -0.001 local terms energy: -163.251920 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -607.434522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.434522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.613692 (E_RNA) where: Base-Base interactions energy: -448.032 where: short stacking energy: -176.955 Base-Backbone interact. energy: -0.008 local terms energy: -159.573992 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.274 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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -596.419673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.419673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.459573 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.001 local terms energy: -159.441462 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -51.472 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: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -587.881682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.881682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129583 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.000 local terms energy: -154.440458 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -586.765065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.069613 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.239 local terms energy: -151.684278 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -579.956064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.956064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.109682 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -162.895 Base-Backbone interact. energy: -0.001 local terms energy: -147.630646 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.705 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: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -569.941882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.941882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332352 (E_RNA) where: Base-Base interactions energy: -414.955 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.034 local terms energy: -155.342679 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -49.898 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: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -560.222690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.222690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.535014 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.294 local terms energy: -152.991228 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -559.468020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.944649 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.000 local terms energy: -147.923335 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -521.739923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.739923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.299099 (E_RNA) where: Base-Base interactions energy: -389.471 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.252 local terms energy: -132.576584 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -41.020 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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.941984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.941984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.224573 (E_RNA) where: Base-Base interactions energy: -440.027 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.609 local terms energy: -172.589042 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -604.871584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.871584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346955 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.004 local terms energy: -163.878597 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.170 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -583.234155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.234155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.353777 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.000 local terms energy: -151.269165 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.126 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -595.145427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.228646 (E_RNA) where: Base-Base interactions energy: -430.121 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.157 local terms energy: -164.950622 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.780 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: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -583.771565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.771565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062605 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.002 local terms energy: -149.722855 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -571.796999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.796999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.061470 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.001 local terms energy: -148.588904 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -47.395 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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -562.559812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.888371 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.300 local terms energy: -143.450193 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -556.344785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.344785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609817 (E_RNA) where: Base-Base interactions energy: -416.382 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.004 local terms energy: -140.224328 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -562.664766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.664766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086452 (E_RNA) where: Base-Base interactions energy: -419.219 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.000 local terms energy: -143.866579 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.052 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: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -535.199163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.199163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.402210 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -149.762 Base-Backbone interact. energy: 1.364 local terms energy: -132.968859 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -41.931 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: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -608.987743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.987743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.243069 (E_RNA) where: Base-Base interactions energy: -446.259 where: short stacking energy: -173.837 Base-Backbone interact. energy: -0.003 local terms energy: -162.980999 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.509 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: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -600.355889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.355889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.602577 (E_RNA) where: Base-Base interactions energy: -434.265 where: short stacking energy: -169.082 Base-Backbone interact. energy: -0.486 local terms energy: -165.851531 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -595.122464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.269069 (E_RNA) where: Base-Base interactions energy: -434.012 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.157 local terms energy: -161.099117 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -582.236272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.236272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.463949 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.159 local terms energy: -153.733724 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -584.389778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683708 (E_RNA) where: Base-Base interactions energy: -425.485 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.124 local terms energy: -159.074979 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.353 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -588.846745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.388531 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.000 local terms energy: -158.031614 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.261 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -567.226724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.537615 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.004 local terms energy: -139.499447 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -572.987718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.987718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688423 (E_RNA) where: Base-Base interactions energy: -421.207 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.008 local terms energy: -152.474013 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -544.560503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.560503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.076755 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -149.971 Base-Backbone interact. energy: -0.003 local terms energy: -138.652715 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -528.808759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.808759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.195502 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.211 local terms energy: -140.516528 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -43.267 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: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -610.080754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.080754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.196717 (E_RNA) where: Base-Base interactions energy: -442.928 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.001 local terms energy: -167.267924 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -49.502 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: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -607.272241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.272241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.501004 (E_RNA) where: Base-Base interactions energy: -446.814 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.131 local terms energy: -160.556285 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -596.658822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.658822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.877704 (E_RNA) where: Base-Base interactions energy: -432.128 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.001 local terms energy: -164.748019 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -591.561980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.758130 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.001 local terms energy: -157.367871 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.368 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -590.827972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.072580 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.000 local terms energy: -159.844995 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -48.269 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: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -569.375702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.375702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420683 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.042 local terms energy: -150.295851 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.430 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: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -573.198849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.198849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.477651 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -163.396 Base-Backbone interact. energy: -0.001 local terms energy: -151.705440 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -48.616 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -556.421569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.421569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.575679 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.001 local terms energy: -133.135938 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.616 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: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -537.082419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.082419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.587572 (E_RNA) where: Base-Base interactions energy: -399.566 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.243 local terms energy: -137.778663 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -42.951 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: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -558.595609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.595609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855844 (E_RNA) where: Base-Base interactions energy: -412.443 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.004 local terms energy: -146.409548 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -49.881 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -603.788927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.788927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106123 (E_RNA) where: Base-Base interactions energy: -444.365 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.001 local terms energy: -159.740534 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -603.809243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.809243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.088692 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -167.070 Base-Backbone interact. energy: -0.002 local terms energy: -163.324348 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.506 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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -598.351485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.351485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.825045 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.042 local terms energy: -161.538075 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -590.482753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.482753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.742120 (E_RNA) where: Base-Base interactions energy: -436.155 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.003 local terms energy: -154.584587 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -50.861 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: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -590.423034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.423034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.404781 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.002 local terms energy: -159.808898 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -51.731 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -581.713924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.713924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957822 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -162.206 Base-Backbone interact. energy: -0.002 local terms energy: -162.481377 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.031 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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -565.569987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.063101 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -156.087 Base-Backbone interact. energy: -0.043 local terms energy: -152.990435 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -546.775730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.775730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.259069 (E_RNA) where: Base-Base interactions energy: -409.058 where: short stacking energy: -152.696 Base-Backbone interact. energy: -0.001 local terms energy: -138.199522 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -531.894919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.885401 (E_RNA) where: Base-Base interactions energy: -393.794 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.235 local terms energy: -138.856016 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -545.230685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.230685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.690426 (E_RNA) where: Base-Base interactions energy: -400.177 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.003 local terms energy: -145.510647 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -48.582 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: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -612.093621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.093621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.283123 (E_RNA) where: Base-Base interactions energy: -447.804 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.002 local terms energy: -164.476765 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -50.327 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: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -604.490370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.490370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.702223 (E_RNA) where: Base-Base interactions energy: -441.328 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.160 local terms energy: -163.214629 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -600.455834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.455834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.565270 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.289 local terms energy: -162.537561 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -49.646 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -592.683489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.683489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.180445 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.001 local terms energy: -162.384954 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.507 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -586.459619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.459619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.852649 (E_RNA) where: Base-Base interactions energy: -427.055 where: short stacking energy: -164.291 Base-Backbone interact. energy: -0.002 local terms energy: -159.794897 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -574.883937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.883937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.205283 (E_RNA) where: Base-Base interactions energy: -434.081 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.576 local terms energy: -140.548990 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -553.762356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.762356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.791655 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.160 local terms energy: -125.188117 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -563.652790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009747 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.570 local terms energy: -145.650114 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -46.763 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -562.896081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.896081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.128869 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.157 local terms energy: -139.455596 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -48.685 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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -516.857508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.857508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.601919 (E_RNA) where: Base-Base interactions energy: -385.562 where: short stacking energy: -138.104 Base-Backbone interact. energy: -0.355 local terms energy: -132.211346 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -611.988063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.988063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.083562 (E_RNA) where: Base-Base interactions energy: -446.214 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.001 local terms energy: -165.868619 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -52.487 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -603.760401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.833482 (E_RNA) where: Base-Base interactions energy: -442.520 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.122 local terms energy: -161.191143 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -596.276017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.276017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488559 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.041 local terms energy: -162.653487 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.498 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: 321 Temperature: 1.050000 Total energy: -588.340692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.527282 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.041 local terms energy: -156.333170 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -581.793574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.793574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.077095 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.002 local terms energy: -158.590007 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -568.850671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145874 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.001 local terms energy: -154.765425 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -49.645 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: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -567.174178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.174178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695139 (E_RNA) where: Base-Base interactions energy: -412.850 where: short stacking energy: -160.416 Base-Backbone interact. energy: -0.002 local terms energy: -154.843405 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.454 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -572.000867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.462091 (E_RNA) where: Base-Base interactions energy: -417.597 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.001 local terms energy: -154.864381 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -557.882564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.882564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.435443 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.004 local terms energy: -144.292133 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -49.780 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: 321 Temperature: 1.350000 Total energy: -492.223742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.558488 (E_RNA) where: Base-Base interactions energy: -379.574 where: short stacking energy: -143.157 Base-Backbone interact. energy: 3.446 local terms energy: -117.430833 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -37.269 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -616.158794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.158794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.285335 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -172.897 Base-Backbone interact. energy: -0.006 local terms energy: -173.016673 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -51.004 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -603.150038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.150038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524147 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.000 local terms energy: -161.478571 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -597.734394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.884115 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.119 local terms energy: -160.668219 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -594.700058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.700058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997396 (E_RNA) where: Base-Base interactions energy: -428.407 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.001 local terms energy: -166.589556 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -581.093287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.183290 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.008 local terms energy: -162.259170 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -49.012 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: 322 Temperature: 1.150000 Total energy: -582.720979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.918327 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.001 local terms energy: -150.024803 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -570.492904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.492904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.620772 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.004 local terms energy: -146.080196 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -47.476 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: 322 Temperature: 1.250000 Total energy: -575.180856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.180856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.485491 (E_RNA) where: Base-Base interactions energy: -420.933 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.001 local terms energy: -154.550835 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -49.112 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: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -558.813923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.813923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100448 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.001 local terms energy: -141.996119 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.228 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -478.192053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.192053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.417751 (E_RNA) where: Base-Base interactions energy: -363.778 where: short stacking energy: -137.968 Base-Backbone interact. energy: 0.821 local terms energy: -120.606088 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -618.034610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.034610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575527 (E_RNA) where: Base-Base interactions energy: -447.814 where: short stacking energy: -176.499 Base-Backbone interact. energy: -0.001 local terms energy: -170.760385 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.475 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -603.193992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.562081 (E_RNA) where: Base-Base interactions energy: -442.155 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.002 local terms energy: -161.404304 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.727 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: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -600.014728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.014728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.103882 (E_RNA) where: Base-Base interactions energy: -446.659 where: short stacking energy: -176.764 Base-Backbone interact. energy: -0.002 local terms energy: -153.442924 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.459 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -576.471211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.471211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.852726 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -163.570 Base-Backbone interact. energy: 0.059 local terms energy: -155.431311 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -583.825293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.825293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.069230 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.001 local terms energy: -157.132531 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -588.051194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.051194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531215 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.001 local terms energy: -160.784081 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -568.351164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.351164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806027 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.334 local terms energy: -143.811659 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -568.044306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.044306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295649 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.002 local terms energy: -154.640230 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -47.464 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: 323 Temperature: 1.300000 Total energy: -554.369130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.369130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.882789 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.023 local terms energy: -143.514663 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -47.029 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: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -476.082184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.082184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.343234 (E_RNA) where: Base-Base interactions energy: -356.464 where: short stacking energy: -133.523 Base-Backbone interact. energy: 0.086 local terms energy: -128.980648 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -610.710912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.710912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.818952 (E_RNA) where: Base-Base interactions energy: -446.698 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.000 local terms energy: -164.120634 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -603.610865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.610865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.853298 (E_RNA) where: Base-Base interactions energy: -440.664 where: short stacking energy: -169.909 Base-Backbone interact. energy: -0.004 local terms energy: -163.185367 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -610.081782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.081782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.237451 (E_RNA) where: Base-Base interactions energy: -448.018 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.001 local terms energy: -162.218948 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -49.970 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -579.938172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.938172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.056027 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.042 local terms energy: -141.938751 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -48.283 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: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -585.786884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.786884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235326 (E_RNA) where: Base-Base interactions energy: -428.140 where: short stacking energy: -166.592 Base-Backbone interact. energy: 1.389 local terms energy: -159.483460 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -49.124 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -575.963056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.219431 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -169.532 Base-Backbone interact. energy: -0.005 local terms energy: -145.995053 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -568.257768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.257768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.871347 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.020 local terms energy: -148.254700 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -558.899217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.899217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.458029 (E_RNA) where: Base-Base interactions energy: -421.894 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.132 local terms energy: -137.432309 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -49.568 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -560.482446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.482446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.696932 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.011 local terms energy: -149.833561 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -51.118 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -501.445417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.445417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.550976 (E_RNA) where: Base-Base interactions energy: -387.085 where: short stacking energy: -152.134 Base-Backbone interact. energy: 0.324 local terms energy: -130.317546 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -611.564762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.564762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.716101 (E_RNA) where: Base-Base interactions energy: -452.828 where: short stacking energy: -178.060 Base-Backbone interact. energy: -0.156 local terms energy: -158.731715 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -607.474264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.474264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.670177 (E_RNA) where: Base-Base interactions energy: -442.616 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.002 local terms energy: -165.052919 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.135 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -596.655941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.727388 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.000 local terms energy: -155.092273 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -50.980 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: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -578.986104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.215405 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.001 local terms energy: -161.503029 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.258 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: 325 Temperature: 1.100000 Total energy: -584.801864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.801864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.077179 (E_RNA) where: Base-Base interactions energy: -435.605 where: short stacking energy: -170.253 Base-Backbone interact. energy: -0.003 local terms energy: -149.469011 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.215 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -579.498616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.498616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.034962 (E_RNA) where: Base-Base interactions energy: -431.397 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -148.637024 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -576.267863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.849697 (E_RNA) where: Base-Base interactions energy: -423.916 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.001 local terms energy: -152.933082 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -555.686783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093925 (E_RNA) where: Base-Base interactions energy: -414.765 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.003 local terms energy: -141.530501 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.407 (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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -576.085271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.085271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403398 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.007 local terms energy: -151.784719 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -485.007550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.007550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.635477 (E_RNA) where: Base-Base interactions energy: -361.198 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.156 local terms energy: -133.039510 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -612.363350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.661408 (E_RNA) where: Base-Base interactions energy: -450.375 where: short stacking energy: -177.845 Base-Backbone interact. energy: -0.000 local terms energy: -162.922562 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -607.325389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.325389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.662201 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.004 local terms energy: -160.409264 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -49.426 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -595.816769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.816769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.069310 (E_RNA) where: Base-Base interactions energy: -439.771 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.001 local terms energy: -156.298104 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -580.636810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.636810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.893319 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.002 local terms energy: -153.501542 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -574.300090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.300090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.511144 (E_RNA) where: Base-Base interactions energy: -416.236 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.397 local terms energy: -157.877550 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -583.793205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.793205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.365695 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.001 local terms energy: -158.435508 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -561.734316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.734316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137119 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -158.123 Base-Backbone interact. energy: -0.156 local terms energy: -152.104795 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -49.841 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: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -564.580857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.580857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.678921 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.002 local terms energy: -144.429149 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -47.998 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: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -551.383137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.383137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903875 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.002 local terms energy: -142.162870 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.674 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: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -480.197786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.197786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.523368 (E_RNA) where: Base-Base interactions energy: -357.310 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.006 local terms energy: -131.223427 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -617.566289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.566289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.835177 (E_RNA) where: Base-Base interactions energy: -449.060 where: short stacking energy: -179.295 Base-Backbone interact. energy: -0.001 local terms energy: -168.964682 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.269 (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: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -607.981132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.981132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750143 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.158 local terms energy: -166.674788 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.302 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: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.292079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.292079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352024 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -172.925 Base-Backbone interact. energy: -0.007 local terms energy: -157.998986 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -50.456 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: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -593.508268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.508268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.578604 (E_RNA) where: Base-Base interactions energy: -434.739 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.001 local terms energy: -158.839144 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -51.360 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: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -580.550179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.550179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024547 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.001 local terms energy: -151.967696 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -562.914120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.309506 (E_RNA) where: Base-Base interactions energy: -412.488 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.016 local terms energy: -150.805649 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -47.800 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: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -578.585049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.585049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.747548 (E_RNA) where: Base-Base interactions energy: -421.883 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.002 local terms energy: -156.861795 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -573.536569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.536569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944183 (E_RNA) where: Base-Base interactions energy: -421.331 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.008 local terms energy: -152.604980 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -553.399518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.399518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.512746 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.004 local terms energy: -142.156645 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.544 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: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -493.771307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.771307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.143929 (E_RNA) where: Base-Base interactions energy: -366.362 where: short stacking energy: -139.966 Base-Backbone interact. energy: 0.587 local terms energy: -136.268746 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -618.241882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.241882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.525990 (E_RNA) where: Base-Base interactions energy: -452.121 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.001 local terms energy: -166.404452 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.040353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.040353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.212797 (E_RNA) where: Base-Base interactions energy: -444.753 where: short stacking energy: -176.134 Base-Backbone interact. energy: -0.043 local terms energy: -163.263417 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -599.812454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.812454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.117285 (E_RNA) where: Base-Base interactions energy: -433.691 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.000 local terms energy: -166.425842 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -50.944 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: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -592.618588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.618588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761796 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.246 local terms energy: -164.378310 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -50.117 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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -592.495940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.495940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790184 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.001 local terms energy: -164.942626 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.870 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: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -564.733417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.733417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850893 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.012 local terms energy: -148.329437 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -570.686297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.686297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925004 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.042 local terms energy: -142.482496 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -48.832 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: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -574.562185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.562185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.235542 (E_RNA) where: Base-Base interactions energy: -415.634 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.004 local terms energy: -159.597832 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.105 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -568.171224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.171224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.548377 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.008 local terms energy: -150.833934 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -503.119567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.119567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.705211 (E_RNA) where: Base-Base interactions energy: -374.907 where: short stacking energy: -142.000 Base-Backbone interact. energy: -0.042 local terms energy: -138.755983 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -616.122460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.122460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.274531 (E_RNA) where: Base-Base interactions energy: -451.089 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.001 local terms energy: -165.184423 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -50.536 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -599.007241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.007241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.205610 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.001 local terms energy: -165.437149 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -587.501867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.501867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.890287 (E_RNA) where: Base-Base interactions energy: -435.780 where: short stacking energy: -170.817 Base-Backbone interact. energy: -0.771 local terms energy: -151.339538 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -50.096 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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -590.211555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.211555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764954 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.001 local terms energy: -161.707501 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -591.394715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.578715 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.003 local terms energy: -158.391189 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -49.010 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -578.747881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.747881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093051 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.000 local terms energy: -140.386886 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -563.089537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.089537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.499022 (E_RNA) where: Base-Base interactions energy: -409.947 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.040 local terms energy: -153.512729 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.686 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: 329 Temperature: 1.250000 Total energy: -565.924896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137447 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.042 local terms energy: -151.757394 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -555.575526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.575526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.122860 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -155.919 Base-Backbone interact. energy: -0.009 local terms energy: -138.075520 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -49.206 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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -491.946430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.946430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.079232 (E_RNA) where: Base-Base interactions energy: -384.150 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.013 local terms energy: -113.915375 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -605.786245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.786245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.999352 (E_RNA) where: Base-Base interactions energy: -449.670 where: short stacking energy: -174.479 Base-Backbone interact. energy: -0.005 local terms energy: -156.324539 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -53.030 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -601.613835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.613835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.791923 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.156 local terms energy: -167.620379 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -587.214217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.214217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.461271 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.003 local terms energy: -154.327567 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -596.665802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.665802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.852071 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.011 local terms energy: -163.949584 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -582.941043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.941043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.224038 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.007 local terms energy: -154.080163 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -587.273247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643264 (E_RNA) where: Base-Base interactions energy: -435.015 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.000 local terms energy: -152.628110 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -566.898472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.898472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232888 (E_RNA) where: Base-Base interactions energy: -416.095 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.002 local terms energy: -153.308735 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -565.723511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.213655 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.003 local terms energy: -152.384746 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -497.875915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.875915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.240819 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.019 local terms energy: -130.950134 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -531.566038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.566038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.079697 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.366 local terms energy: -128.479826 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -615.601905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.601905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.933822 (E_RNA) where: Base-Base interactions energy: -446.563 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.002 local terms energy: -169.368956 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -52.045 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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -599.624614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.915839 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -171.277 Base-Backbone interact. energy: -0.006 local terms energy: -162.376604 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.974759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.125749 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -169.839 Base-Backbone interact. energy: 1.248 local terms energy: -163.466486 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.479 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -581.755708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.755708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.002472 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.122 local terms energy: -153.060715 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -591.450850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.758473 (E_RNA) where: Base-Base interactions energy: -431.548 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.000 local terms energy: -160.209896 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.354 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -587.714138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127655 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.001 local terms energy: -160.806686 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -53.119 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -573.707103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736224 (E_RNA) where: Base-Base interactions energy: -422.403 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.001 local terms energy: -151.331805 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -558.978408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.978408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251633 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.004 local terms energy: -146.279834 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -50.209 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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -539.307650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.307650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864094 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.001 local terms energy: -148.735373 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -543.270429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.270429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.045812 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.007 local terms energy: -148.115925 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -47.401 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.484770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.484770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606994 (E_RNA) where: Base-Base interactions energy: -440.924 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.002 local terms energy: -168.681044 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -602.887144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.887144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.059911 (E_RNA) where: Base-Base interactions energy: -446.964 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.003 local terms energy: -156.092156 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.674 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -585.607090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.607090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.108380 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.000 local terms energy: -154.520873 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -583.659661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732765 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.002 local terms energy: -140.962594 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.673 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: 332 Temperature: 1.100000 Total energy: -581.767892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.767892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812670 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.293 local terms energy: -156.791291 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -51.494 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: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -591.242931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.912059 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.002 local terms energy: -159.724577 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -49.543 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -574.076566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.076566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.336602 (E_RNA) where: Base-Base interactions energy: -424.905 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.002 local terms energy: -149.429707 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -561.497190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128019 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.213 local terms energy: -149.944734 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -48.226 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: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -548.705644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.705644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.242716 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.012 local terms energy: -127.213254 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -47.359 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: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -538.086016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.086016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.325053 (E_RNA) where: Base-Base interactions energy: -404.179 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.006 local terms energy: -134.140464 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -47.815 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: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -612.272242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.272242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.544106 (E_RNA) where: Base-Base interactions energy: -443.049 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.001 local terms energy: -169.494131 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -605.874865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971337 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.009 local terms energy: -169.922994 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -590.208407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.208407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.640817 (E_RNA) where: Base-Base interactions energy: -438.447 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.004 local terms energy: -152.189148 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -50.655 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -589.583946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.583946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.897712 (E_RNA) where: Base-Base interactions energy: -427.595 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.000 local terms energy: -163.199929 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -581.115397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.389394 (E_RNA) where: Base-Base interactions energy: -427.449 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.001 local terms energy: -153.939739 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -577.075450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.075450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813981 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.122 local terms energy: -154.745359 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -560.331029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.331029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.474754 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.000 local terms energy: -152.598523 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -557.522580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.522580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.790238 (E_RNA) where: Base-Base interactions energy: -412.570 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.043 local terms energy: -145.178112 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -542.705746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.705746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.908167 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.060 local terms energy: -136.589277 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.999 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -542.695338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.695338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.506791 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.017 local terms energy: -141.898491 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -614.295616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.295616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.387217 (E_RNA) where: Base-Base interactions energy: -445.041 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.001 local terms energy: -169.345553 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.555 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -602.642267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.642267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040874 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.007 local terms energy: -166.013225 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.895 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: 334 Temperature: 1.000000 Total energy: -601.266391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.266391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.425895 (E_RNA) where: Base-Base interactions energy: -434.374 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.002 local terms energy: -167.049897 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -585.020434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.248439 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.001 local terms energy: -158.957816 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -587.622924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818994 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.000 local terms energy: -162.498040 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -582.134886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.134886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561392 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.003 local terms energy: -154.936955 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -555.812528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.064474 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.044 local terms energy: -144.789340 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -550.251350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387364 (E_RNA) where: Base-Base interactions energy: -413.140 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.283 local terms energy: -136.963827 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -45.729 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: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -570.664373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024024 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.001 local terms energy: -153.879476 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -547.559026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.559026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.965109 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -159.597 Base-Backbone interact. energy: 0.205 local terms energy: -145.538886 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -610.527750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.527750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.611336 (E_RNA) where: Base-Base interactions energy: -445.444 where: short stacking energy: -173.600 Base-Backbone interact. energy: -0.251 local terms energy: -164.916631 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -595.116918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.116918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.230445 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.000 local terms energy: -162.105577 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -607.507463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.507463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.701739 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.000 local terms energy: -165.105699 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -599.167093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.167093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337283 (E_RNA) where: Base-Base interactions energy: -440.880 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.002 local terms energy: -158.455698 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -584.412590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.412590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.623367 (E_RNA) where: Base-Base interactions energy: -432.706 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.002 local terms energy: -151.915231 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -583.357728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.357728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.563698 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.005 local terms energy: -156.569983 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -563.036588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.036588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322731 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.020 local terms energy: -140.757742 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -575.553237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.553237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.863353 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.002 local terms energy: -150.718262 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -552.249217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.249217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.471515 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.006 local terms energy: -137.948032 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -46.635 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: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -544.376513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.376513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.600303 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.001 local terms energy: -140.597601 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -49.196 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: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -616.451320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.451320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.603021 (E_RNA) where: Base-Base interactions energy: -452.239 where: short stacking energy: -175.489 Base-Backbone interact. energy: -0.001 local terms energy: -164.363414 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -49.070 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -600.641889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.641889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.134306 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.005 local terms energy: -166.154784 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -602.015091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.015091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.334490 (E_RNA) where: Base-Base interactions energy: -434.989 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.001 local terms energy: -167.344418 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.941 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: 336 Temperature: 1.050000 Total energy: -583.624934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.624934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394635 (E_RNA) where: Base-Base interactions energy: -428.240 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.002 local terms energy: -156.152845 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -586.776261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.776261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366691 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.018 local terms energy: -149.938894 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -574.944588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.944588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.210304 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -167.558 Base-Backbone interact. energy: 0.154 local terms energy: -152.010141 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -572.538241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.538241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.225129 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.000 local terms energy: -147.819490 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -51.897 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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -557.766235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.974085 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.006 local terms energy: -143.468898 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -49.444 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: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -555.577252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.577252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.474102 (E_RNA) where: Base-Base interactions energy: -414.395 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.068 local terms energy: -142.011549 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -543.348015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.348015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.833387 (E_RNA) where: Base-Base interactions energy: -407.835 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.002 local terms energy: -135.996280 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -46.396 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: 337 Temperature: 0.900000 Total energy: -613.177957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.177957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.410055 (E_RNA) where: Base-Base interactions energy: -448.024 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.042 local terms energy: -165.343343 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -604.756900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.756900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.374990 (E_RNA) where: Base-Base interactions energy: -440.893 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.042 local terms energy: -164.439900 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -50.686 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: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -602.881625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.881625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244723 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -169.630 Base-Backbone interact. energy: -0.001 local terms energy: -165.734253 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -48.824 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: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -592.384295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.749765 (E_RNA) where: Base-Base interactions energy: -437.664 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.001 local terms energy: -155.085242 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -582.061903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.061903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485035 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.000 local terms energy: -156.522272 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -575.873389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063832 (E_RNA) where: Base-Base interactions energy: -430.693 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.001 local terms energy: -146.182419 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -575.887751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.887751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.199146 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -167.980 Base-Backbone interact. energy: 0.669 local terms energy: -149.940193 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -554.283791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.283791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.856819 (E_RNA) where: Base-Base interactions energy: -412.833 where: short stacking energy: -159.910 Base-Backbone interact. energy: -0.001 local terms energy: -142.022689 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -47.764 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -550.164201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.164201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285788 (E_RNA) where: Base-Base interactions energy: -416.354 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.050 local terms energy: -133.881069 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -49.899 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -552.827550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.827550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.517678 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -152.533 Base-Backbone interact. energy: 0.187 local terms energy: -149.114914 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -49.333 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: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -609.782438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.782438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.991355 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.001 local terms energy: -168.083978 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.094 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: 338 Temperature: 0.950000 Total energy: -604.841811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.841811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076044 (E_RNA) where: Base-Base interactions energy: -444.986 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.001 local terms energy: -160.088441 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -599.278077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.278077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715588 (E_RNA) where: Base-Base interactions energy: -442.131 where: short stacking energy: -174.155 Base-Backbone interact. energy: -0.001 local terms energy: -157.583210 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.926 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -598.930158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.930158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279053 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.091 local terms energy: -162.172492 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.093 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: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -580.711501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.031870 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.005 local terms energy: -158.905011 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -572.476145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.476145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847735 (E_RNA) where: Base-Base interactions energy: -429.439 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.212 local terms energy: -143.196829 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -564.236012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.236012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.649079 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.089 local terms energy: -147.254540 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -49.811 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: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -568.189189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.189189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330183 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -157.472 Base-Backbone interact. energy: 0.229 local terms energy: -144.020629 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -545.222840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.222840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.631834 (E_RNA) where: Base-Base interactions energy: -418.217 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.009 local terms energy: -127.405559 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -47.908 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -548.791626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.791626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.267606 (E_RNA) where: Base-Base interactions energy: -414.336 where: short stacking energy: -163.533 Base-Backbone interact. energy: 0.991 local terms energy: -135.922303 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -609.378481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.378481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.639598 (E_RNA) where: Base-Base interactions energy: -446.175 where: short stacking energy: -177.959 Base-Backbone interact. energy: -0.008 local terms energy: -163.456972 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -48.437 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -600.927652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.927652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.132341 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.027 local terms energy: -163.008878 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.742 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -606.209284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.209284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.452051 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -175.103 Base-Backbone interact. energy: -0.001 local terms energy: -159.638357 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -49.696 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: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -583.333813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.333813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.715141 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.004 local terms energy: -149.191614 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -47.326 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -586.772494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.772494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960383 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -171.204 Base-Backbone interact. energy: -0.239 local terms energy: -147.554869 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -48.152 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: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -577.749933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.749933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.013981 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.001 local terms energy: -151.638775 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -47.799 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: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -569.214188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.214188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.341251 (E_RNA) where: Base-Base interactions energy: -418.982 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.009 local terms energy: -150.350746 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -559.717645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.383247 (E_RNA) where: Base-Base interactions energy: -414.448 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.172 local terms energy: -145.763386 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.162 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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -577.628043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.628043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730871 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.031 local terms energy: -150.124138 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -49.453 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -537.464504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.464504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.204315 (E_RNA) where: Base-Base interactions energy: -408.357 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.014 local terms energy: -129.833890 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -47.313 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -609.853049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.853049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.101485 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.001 local terms energy: -169.096352 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -47.896 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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -609.170237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.170237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.429249 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.083 local terms energy: -168.748714 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -598.842620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.842620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.965676 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.003 local terms energy: -157.222474 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -592.182815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.465755 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.122 local terms energy: -158.058586 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -577.281287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.281287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.314241 (E_RNA) where: Base-Base interactions energy: -431.136 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -146.242732 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.033 (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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -583.229968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.923101 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.021 local terms energy: -158.071587 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -46.786 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: 340 Temperature: 1.200000 Total energy: -558.406494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661102 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.036 local terms energy: -132.966101 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -564.195944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.195944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568046 (E_RNA) where: Base-Base interactions energy: -417.271 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.123 local terms energy: -147.174320 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -541.164297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.164297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.382818 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.047 local terms energy: -146.418189 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -547.196425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.407396 (E_RNA) where: Base-Base interactions energy: -406.984 where: short stacking energy: -155.977 Base-Backbone interact. energy: -0.007 local terms energy: -140.416897 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -48.167 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: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -613.882766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.882766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.146777 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.575 local terms energy: -172.036248 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -596.619201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.730862 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.007 local terms energy: -169.367204 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.915 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -592.824099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.824099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.830781 (E_RNA) where: Base-Base interactions energy: -435.722 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.002 local terms energy: -157.106971 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -580.494511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.494511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.956572 (E_RNA) where: Base-Base interactions energy: -420.919 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.043 local terms energy: -159.994493 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -47.572 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: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -584.937357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.937357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.131970 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.003 local terms energy: -158.477720 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -572.833226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182596 (E_RNA) where: Base-Base interactions energy: -417.863 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.161 local terms energy: -155.159237 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -571.268520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.268520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739125 (E_RNA) where: Base-Base interactions energy: -422.296 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.179 local terms energy: -149.263605 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -566.933933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.933933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315200 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.052 local terms energy: -149.481810 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -47.570 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: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -553.967880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.967880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.651587 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.009 local terms energy: -139.950018 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -46.324 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: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -540.516628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.516628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891442 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.865 local terms energy: -145.526543 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -47.576 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: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -606.422670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.422670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.810180 (E_RNA) where: Base-Base interactions energy: -440.695 where: short stacking energy: -172.630 Base-Backbone interact. energy: -0.003 local terms energy: -166.218821 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -603.731668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.731668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.788257 (E_RNA) where: Base-Base interactions energy: -444.536 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.001 local terms energy: -159.252014 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -593.351566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.538052 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.001 local terms energy: -151.664954 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -585.163750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.551928 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.042 local terms energy: -151.756553 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -584.729651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.729651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.868519 (E_RNA) where: Base-Base interactions energy: -425.196 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.011 local terms energy: -159.662085 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -568.380861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.380861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135783 (E_RNA) where: Base-Base interactions energy: -414.542 where: short stacking energy: -159.177 Base-Backbone interact. energy: -0.333 local terms energy: -154.260836 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -559.572321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.572321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.036584 (E_RNA) where: Base-Base interactions energy: -421.386 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.133 local terms energy: -138.518318 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -48.354 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: 342 Temperature: 1.250000 Total energy: -560.636077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.636077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.214403 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.180 local terms energy: -147.315532 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -551.115903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.410057 (E_RNA) where: Base-Base interactions energy: -414.174 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.123 local terms energy: -137.113577 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -547.631963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.631963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.786460 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -160.783 Base-Backbone interact. energy: 0.276 local terms energy: -130.555434 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -615.681593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.681593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.097644 (E_RNA) where: Base-Base interactions energy: -441.284 where: short stacking energy: -175.839 Base-Backbone interact. energy: -0.002 local terms energy: -174.946864 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -598.336714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.336714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658034 (E_RNA) where: Base-Base interactions energy: -432.030 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.003 local terms energy: -166.625521 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -49.044 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -605.635706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.913428 (E_RNA) where: Base-Base interactions energy: -444.751 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.020 local terms energy: -161.142672 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -602.286839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.286839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.584652 (E_RNA) where: Base-Base interactions energy: -437.579 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.041 local terms energy: -164.964293 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.549 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: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -582.555615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.555615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.282927 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.003 local terms energy: -156.275360 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -564.477646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764986 (E_RNA) where: Base-Base interactions energy: -421.391 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.006 local terms energy: -143.367817 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -557.662961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.662961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.003195 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.124 local terms energy: -146.741971 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -563.878691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.878691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.036756 (E_RNA) where: Base-Base interactions energy: -415.853 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.002 local terms energy: -148.182509 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -549.112465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.112465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.323003 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.001 local terms energy: -140.824502 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -541.814094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.814094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.092348 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.168 local terms energy: -139.435850 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -615.972677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.972677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.526597 (E_RNA) where: Base-Base interactions energy: -448.423 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.123 local terms energy: -167.980103 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -48.352 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -598.499084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.499084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.930637 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -168.458 Base-Backbone interact. energy: -0.000 local terms energy: -165.364893 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.458 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: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -595.942704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.942704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.368594 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.002 local terms energy: -168.695386 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -589.951139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.951139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.118906 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.239 local terms energy: -156.302065 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -569.586963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822568 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.242 local terms energy: -147.372021 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -49.732 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -584.049031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.049031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310971 (E_RNA) where: Base-Base interactions energy: -426.023 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.001 local terms energy: -158.287777 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.502 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: 344 Temperature: 1.200000 Total energy: -565.780818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255602 (E_RNA) where: Base-Base interactions energy: -421.214 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.122 local terms energy: -144.919491 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -556.429631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.429631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.722778 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.003 local terms energy: -146.315051 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -554.370108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.370108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.658453 (E_RNA) where: Base-Base interactions energy: -410.508 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.008 local terms energy: -145.170288 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -540.608448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.608448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.493032 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.011 local terms energy: -127.653198 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -46.695 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: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -614.431164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.431164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636798 (E_RNA) where: Base-Base interactions energy: -448.506 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.001 local terms energy: -166.129309 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -51.304 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -598.119245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.119245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.133322 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.000 local terms energy: -153.367717 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.014 (S_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: 345 Temperature: 1.000000 Total energy: -597.087271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.434171 (E_RNA) where: Base-Base interactions energy: -436.682 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.000 local terms energy: -160.751815 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.127 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: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -586.629844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.629844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631187 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.281 local terms energy: -157.924995 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -585.363598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.363598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549036 (E_RNA) where: Base-Base interactions energy: -433.615 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.001 local terms energy: -151.933359 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -581.649542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.796877 (E_RNA) where: Base-Base interactions energy: -431.450 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.008 local terms energy: -150.338981 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -571.369358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.369358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764065 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.062 local terms energy: -152.338914 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -560.837523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.837523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.083197 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.007 local terms energy: -141.533437 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -555.398362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.398362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.554954 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -162.623 Base-Backbone interact. energy: 1.880 local terms energy: -139.824638 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -46.647 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: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -554.840766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.840766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165844 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.006 local terms energy: -144.492133 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.363 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -610.313880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.313880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.457162 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -170.929 Base-Backbone interact. energy: -0.280 local terms energy: -169.687436 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.286992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.286992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357770 (E_RNA) where: Base-Base interactions energy: -439.222 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.002 local terms energy: -159.133872 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -47.714 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: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -593.287905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.287905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.555221 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.001 local terms energy: -152.595136 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.453 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: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -586.910575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.910575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.108700 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.001 local terms energy: -155.410382 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -51.475 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: 346 Temperature: 1.100000 Total energy: -583.524091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.729086 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.024 local terms energy: -153.124498 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -49.084 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -577.623689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.623689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.956418 (E_RNA) where: Base-Base interactions energy: -426.717 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.023 local terms energy: -151.216953 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -46.882 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: 346 Temperature: 1.200000 Total energy: -573.313863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.313863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.082894 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.002 local terms energy: -158.337136 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -52.115 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: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -559.063980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.063980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720810 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -156.060 Base-Backbone interact. energy: -0.010 local terms energy: -146.554108 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -47.580 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -559.357348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.118417 (E_RNA) where: Base-Base interactions energy: -420.616 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.008 local terms energy: -139.493830 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -45.597 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: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -538.963123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.963123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.756230 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.006 local terms energy: -126.078692 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -610.832915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.832915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.192081 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -177.567 Base-Backbone interact. energy: -0.006 local terms energy: -176.256413 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -614.773371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.773371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.815694 (E_RNA) where: Base-Base interactions energy: -446.923 where: short stacking energy: -176.412 Base-Backbone interact. energy: -0.003 local terms energy: -167.890023 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -52.199 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -588.389666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.389666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466642 (E_RNA) where: Base-Base interactions energy: -435.414 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.012 local terms energy: -153.040601 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -49.305 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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -589.887913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.887913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385476 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.001 local terms energy: -153.525884 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -585.012031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.423469 (E_RNA) where: Base-Base interactions energy: -428.081 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.001 local terms energy: -157.341125 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -51.080 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -572.833995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.833995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.915001 (E_RNA) where: Base-Base interactions energy: -420.960 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.026 local terms energy: -153.169199 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -569.830643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.830643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956979 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.006 local terms energy: -140.946356 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -567.845664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.345231 (E_RNA) where: Base-Base interactions energy: -422.246 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.000 local terms energy: -146.392551 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -551.194380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.194380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800445 (E_RNA) where: Base-Base interactions energy: -405.456 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.006 local terms energy: -146.338157 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -45.038 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: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -552.961465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.961465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.500261 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.624 local terms energy: -151.768941 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -47.827 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -612.709636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.709636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.113786 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.041 local terms energy: -171.156916 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -597.456499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.456499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.602621 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.009 local terms energy: -156.552819 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.884 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: 348 Temperature: 1.000000 Total energy: -593.742414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.742414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906717 (E_RNA) where: Base-Base interactions energy: -442.851 where: short stacking energy: -174.092 Base-Backbone interact. energy: -0.129 local terms energy: -150.927444 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.368 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -573.010275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.342845 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.248 local terms energy: -151.026900 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.807 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -573.333909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.333909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.913327 (E_RNA) where: Base-Base interactions energy: -422.147 where: short stacking energy: -160.874 Base-Backbone interact. energy: -0.009 local terms energy: -151.757875 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -582.684162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.684162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.955126 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.002 local terms energy: -147.271769 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.105 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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -580.266074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.266074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.727279 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.001 local terms energy: -155.245005 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -561.978198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.978198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.665878 (E_RNA) where: Base-Base interactions energy: -418.834 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.006 local terms energy: -143.825367 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -538.715585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.715585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.202293 (E_RNA) where: Base-Base interactions energy: -403.483 where: short stacking energy: -151.324 Base-Backbone interact. energy: -0.019 local terms energy: -135.699986 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -46.287 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: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -551.759689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.400742 (E_RNA) where: Base-Base interactions energy: -418.479 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.042 local terms energy: -133.879964 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -48.498 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: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -602.922262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.956485 (E_RNA) where: Base-Base interactions energy: -448.554 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.001 local terms energy: -154.401100 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -604.387029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.540205 (E_RNA) where: Base-Base interactions energy: -451.637 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.001 local terms energy: -153.615549 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -593.210618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.210618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.548954 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -173.175 Base-Backbone interact. energy: 0.018 local terms energy: -152.805578 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -586.672747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.977164 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.281 local terms energy: -146.727717 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -575.601333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.601333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.919356 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.000 local terms energy: -149.660272 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -580.943505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.943505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004960 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.291 local terms energy: -155.126412 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -553.919124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.470479 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.329 local terms energy: -136.786889 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -44.962 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -560.986345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.986345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.165697 (E_RNA) where: Base-Base interactions energy: -416.118 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.023 local terms energy: -145.025416 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -46.763 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -553.799360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.799360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.141901 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.005 local terms energy: -142.606383 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -547.786879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.786879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573438 (E_RNA) where: Base-Base interactions energy: -409.245 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.123 local terms energy: -139.205441 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -613.866756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.866756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.989377 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.001 local terms energy: -170.678006 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -594.914352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.343924 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.280 local terms energy: -161.906715 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -50.616 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: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -596.984120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.984120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.123408 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.123 local terms energy: -164.026057 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -597.247157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.247157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482786 (E_RNA) where: Base-Base interactions energy: -432.124 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.341 local terms energy: -165.017873 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -576.540878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.540878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577211 (E_RNA) where: Base-Base interactions energy: -428.478 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.002 local terms energy: -148.097032 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.067 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: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -573.202712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.202712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527547 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.157 local terms energy: -150.936491 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -47.764 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: 350 Temperature: 1.200000 Total energy: -567.621284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.977384 (E_RNA) where: Base-Base interactions energy: -416.761 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.001 local terms energy: -151.214963 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -556.896200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.896200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.339562 (E_RNA) where: Base-Base interactions energy: -412.514 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.157 local terms energy: -144.668707 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -562.650029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.650029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.313784 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.005 local terms energy: -142.818502 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -531.246448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.246448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.517139 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -147.920 Base-Backbone interact. energy: -0.001 local terms energy: -134.614187 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 2.271 (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: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -618.255324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.255324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.393654 (E_RNA) where: Base-Base interactions energy: -452.367 where: short stacking energy: -179.508 Base-Backbone interact. energy: -0.001 local terms energy: -166.026345 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -51.519 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -605.171324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.171324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.533948 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.001 local terms energy: -166.991440 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -589.817169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.817169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.157242 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.043 local terms energy: -158.947149 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -596.418284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.418284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.834009 (E_RNA) where: Base-Base interactions energy: -436.767 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.009 local terms energy: -160.058380 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -574.948748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992198 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -162.329 Base-Backbone interact. energy: -0.005 local terms energy: -154.508113 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -49.647 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: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -585.002700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.002700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653166 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -165.879 Base-Backbone interact. energy: -0.001 local terms energy: -159.583649 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -52.048 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: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -555.716540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.716540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.214478 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -152.540 Base-Backbone interact. energy: -0.021 local terms energy: -145.453712 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -561.592452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160646 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.050 local terms energy: -138.263339 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -551.005345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.005345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.329605 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.002 local terms energy: -139.712437 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -46.911 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: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -542.471287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.471287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799566 (E_RNA) where: Base-Base interactions energy: -394.966 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.219 local terms energy: -147.614900 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.488 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: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -611.188702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.264349 (E_RNA) where: Base-Base interactions energy: -449.180 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.001 local terms energy: -162.082448 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -600.036502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.280850 (E_RNA) where: Base-Base interactions energy: -440.889 where: short stacking energy: -174.404 Base-Backbone interact. energy: -0.001 local terms energy: -159.466802 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -594.161330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.256496 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.001 local terms energy: -158.133348 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -596.797066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.797066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.211843 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.122 local terms energy: -161.551690 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -569.649506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278339 (E_RNA) where: Base-Base interactions energy: -420.101 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.004 local terms energy: -150.173247 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.836 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -580.418618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.418618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.570149 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.042 local terms energy: -148.287402 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -569.180720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.180720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.273804 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.003 local terms energy: -146.155454 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -47.053 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: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -550.182074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.182074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.455452 (E_RNA) where: Base-Base interactions energy: -408.295 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.003 local terms energy: -142.157493 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -527.944999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.944999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.067939 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -143.558 Base-Backbone interact. energy: -0.045 local terms energy: -139.874422 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -533.183361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.183361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.398743 (E_RNA) where: Base-Base interactions energy: -400.586 where: short stacking energy: -146.076 Base-Backbone interact. energy: -0.016 local terms energy: -132.797255 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -48.164 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: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -609.571735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.571735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.751322 (E_RNA) where: Base-Base interactions energy: -449.646 where: short stacking energy: -178.463 Base-Backbone interact. energy: -0.163 local terms energy: -159.942279 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -51.786 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -615.025450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.025450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.104242 (E_RNA) where: Base-Base interactions energy: -442.138 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.000 local terms energy: -172.965998 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -52.007 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -592.401730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.401730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.609061 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -157.843444 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -592.625156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.625156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841019 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.123 local terms energy: -161.951990 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.321 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: 353 Temperature: 1.100000 Total energy: -566.048403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.309404 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.029 local terms energy: -136.381865 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -50.295 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -575.624767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.624767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924658 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.015 local terms energy: -145.309503 where: bonds (distance) C4'-P energy: -9.448 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -568.871458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.264649 (E_RNA) where: Base-Base interactions energy: -418.652 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.075 local terms energy: -150.537782 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -48.802 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: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -546.655856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.655856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982553 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.011 local terms energy: -133.915410 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -537.772127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.772127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.950792 (E_RNA) where: Base-Base interactions energy: -401.683 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.002 local terms energy: -136.265594 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.575 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -549.679389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.679389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.013228 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -154.536 Base-Backbone interact. energy: -0.240 local terms energy: -139.673204 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -48.469 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: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -617.402088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.402088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.779172 (E_RNA) where: Base-Base interactions energy: -449.551 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.002 local terms energy: -168.226370 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -50.607 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -607.110068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.618086 (E_RNA) where: Base-Base interactions energy: -445.381 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.004 local terms energy: -162.232782 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -52.209 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -610.907132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.907132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.356187 (E_RNA) where: Base-Base interactions energy: -448.196 where: short stacking energy: -172.946 Base-Backbone interact. energy: -0.001 local terms energy: -163.826821 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -594.107224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.107224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254510 (E_RNA) where: Base-Base interactions energy: -439.164 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.576 local terms energy: -154.515045 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -51.966 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -587.013941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.165789 (E_RNA) where: Base-Base interactions energy: -430.407 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.003 local terms energy: -156.755719 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -575.510305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.510305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.757246 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.002 local terms energy: -149.315635 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -552.804173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.804173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.988522 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.003 local terms energy: -141.368794 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -47.432 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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -567.260550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.260550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.685008 (E_RNA) where: Base-Base interactions energy: -421.446 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.003 local terms energy: -146.236044 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -556.587861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.587861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.872741 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.002 local terms energy: -144.929042 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -543.300010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.300010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.605200 (E_RNA) where: Base-Base interactions energy: -428.543 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.037 local terms energy: -115.025026 where: bonds (distance) C4'-P energy: -5.362 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -46.716 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.968846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.968846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.551648 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -171.780 Base-Backbone interact. energy: 0.262 local terms energy: -163.323831 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -602.459376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713536 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.003 local terms energy: -164.995337 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -596.754550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.754550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908104 (E_RNA) where: Base-Base interactions energy: -438.155 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.000 local terms energy: -158.752810 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -592.328191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595484 (E_RNA) where: Base-Base interactions energy: -431.794 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.001 local terms energy: -160.800583 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -579.201780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.201780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.657767 (E_RNA) where: Base-Base interactions energy: -422.491 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.002 local terms energy: -157.164867 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -573.829808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921817 (E_RNA) where: Base-Base interactions energy: -425.224 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.001 local terms energy: -148.696503 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -563.433616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584495 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.005 local terms energy: -141.130547 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -565.871432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.871432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.329525 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.000 local terms energy: -146.805382 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -545.113384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.113384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.692457 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.007 local terms energy: -143.245416 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -534.528512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.528512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.994535 (E_RNA) where: Base-Base interactions energy: -410.174 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.160 local terms energy: -124.660618 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -44.728 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -608.772677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.772677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.858999 (E_RNA) where: Base-Base interactions energy: -437.778 where: short stacking energy: -166.808 Base-Backbone interact. energy: -0.001 local terms energy: -171.219579 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -607.423094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.423094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.928286 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.004 local terms energy: -174.087062 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -596.409112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.409112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520469 (E_RNA) where: Base-Base interactions energy: -440.962 where: short stacking energy: -172.186 Base-Backbone interact. energy: -0.002 local terms energy: -155.557188 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -593.959728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.204160 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.020 local terms energy: -159.761971 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -574.512251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.512251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954957 (E_RNA) where: Base-Base interactions energy: -432.115 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.002 local terms energy: -142.838688 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -48.862 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: 356 Temperature: 1.150000 Total energy: -585.580262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.580262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846507 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.009 local terms energy: -156.755734 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -49.578 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -564.401789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.676826 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.078 local terms energy: -151.515845 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -548.959806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.382369 (E_RNA) where: Base-Base interactions energy: -416.127 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.053 local terms energy: -137.377618 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -533.731463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.731463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.401938 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.005 local terms energy: -121.670943 where: bonds (distance) C4'-P energy: -11.261 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -526.654142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.654142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.906452 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -152.391 Base-Backbone interact. energy: 0.611 local terms energy: -126.870781 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -47.886 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -609.930801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.930801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191789 (E_RNA) where: Base-Base interactions energy: -443.244 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.041 local terms energy: -166.998845 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -600.383655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.383655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.577609 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.001 local terms energy: -164.142431 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -586.306907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.306907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.407818 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.007 local terms energy: -160.637826 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -47.579 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -590.954346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.180705 (E_RNA) where: Base-Base interactions energy: -434.523 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.002 local terms energy: -156.655615 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.839 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: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -583.431229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.431229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.547826 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.002 local terms energy: -154.327369 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -577.551470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.551470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.169644 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -161.776 Base-Backbone interact. energy: -0.002 local terms energy: -156.450045 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -50.366 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -563.567145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.567145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865392 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.000 local terms energy: -154.229796 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -557.890269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.890269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.207424 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -166.222 Base-Backbone interact. energy: 1.193 local terms energy: -131.624060 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -528.885552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.885552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.576751 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.100 local terms energy: -129.287516 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -525.633517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.633517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.816417 (E_RNA) where: Base-Base interactions energy: -387.264 where: short stacking energy: -140.807 Base-Backbone interact. energy: -0.042 local terms energy: -138.510807 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.545 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: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -614.635297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.635297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.771805 (E_RNA) where: Base-Base interactions energy: -441.947 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.041 local terms energy: -172.783834 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -602.919971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.052912 (E_RNA) where: Base-Base interactions energy: -453.023 where: short stacking energy: -177.370 Base-Backbone interact. energy: -0.042 local terms energy: -149.988297 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -51.323 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -605.310985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.310985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369838 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.001 local terms energy: -168.991017 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -50.873 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: 358 Temperature: 1.050000 Total energy: -593.975765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.975765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.351694 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.001 local terms energy: -163.337168 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -579.111093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.210663 (E_RNA) where: Base-Base interactions energy: -423.129 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.004 local terms energy: -156.077894 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -578.335893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680320 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.043 local terms energy: -154.289331 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -560.884828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.884828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.016937 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.002 local terms energy: -136.381383 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -47.321 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: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -551.595827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.595827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063986 (E_RNA) where: Base-Base interactions energy: -418.697 where: short stacking energy: -162.194 Base-Backbone interact. energy: 0.528 local terms energy: -134.970641 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -529.381279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.381279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.660479 (E_RNA) where: Base-Base interactions energy: -403.928 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.018 local terms energy: -125.714139 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -47.441 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: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -515.362031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.362031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.008935 (E_RNA) where: Base-Base interactions energy: -386.504 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.050 local terms energy: -129.455117 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -46.475 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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -602.417534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.417534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.543503 (E_RNA) where: Base-Base interactions energy: -438.283 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.123 local terms energy: -164.137891 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -604.311753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.439486 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.002 local terms energy: -168.524911 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -605.125415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.125415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.265835 (E_RNA) where: Base-Base interactions energy: -447.339 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.002 local terms energy: -157.924500 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -47.689 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -582.873876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108182 (E_RNA) where: Base-Base interactions energy: -423.927 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.291 local terms energy: -158.890301 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -50.344 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -585.731980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.731980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.945059 (E_RNA) where: Base-Base interactions energy: -429.563 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.001 local terms energy: -156.381086 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -584.619023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.619023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818872 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.004 local terms energy: -154.033225 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -49.364 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: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -573.944880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.944880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448847 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -158.344 Base-Backbone interact. energy: -0.000 local terms energy: -166.086396 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.183 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -552.982937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.982937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.104226 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.003 local terms energy: -135.076314 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -543.060721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.060721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.915921 (E_RNA) where: Base-Base interactions energy: -406.967 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.013 local terms energy: -136.935727 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.481 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -536.208502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.208502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428128 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.001 local terms energy: -130.818953 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -47.897 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: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -612.822748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.822748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620609 (E_RNA) where: Base-Base interactions energy: -447.000 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.001 local terms energy: -166.619639 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -49.840 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: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -606.185022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.185022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290872 (E_RNA) where: Base-Base interactions energy: -444.036 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.002 local terms energy: -163.839520 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -54.063 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -597.567307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.567307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668838 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.207 local terms energy: -163.901923 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -47.776 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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -597.432514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.432514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645775 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.001 local terms energy: -162.810371 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -50.884 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: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -585.254065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.254065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.790572 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.001 local terms energy: -158.761036 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -577.511053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.587336 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.006 local terms energy: -151.328819 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -46.826 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: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -564.029263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.029263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.697751 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.239 local terms energy: -156.616063 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -559.322268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.322268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.676547 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.000 local terms energy: -140.498111 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -546.096605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.096605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.563091 (E_RNA) where: Base-Base interactions energy: -409.473 where: short stacking energy: -159.671 Base-Backbone interact. energy: -0.243 local terms energy: -136.847263 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -549.616606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.616606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.227792 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.595 local terms energy: -145.064623 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -607.743537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.743537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994509 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.016 local terms energy: -161.695978 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -596.698145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.698145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759762 (E_RNA) where: Base-Base interactions energy: -438.479 where: short stacking energy: -169.670 Base-Backbone interact. energy: -0.001 local terms energy: -158.280512 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -594.671665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.825366 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.000 local terms energy: -158.463535 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.800 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: 361 Temperature: 1.050000 Total energy: -586.621773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.621773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.972646 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.001 local terms energy: -156.700952 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -593.976902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239702 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.004 local terms energy: -158.674414 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -571.894506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.894506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.422744 (E_RNA) where: Base-Base interactions energy: -411.137 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.509 local terms energy: -160.776016 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -48.761 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -576.198056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.198056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885404 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -164.175 Base-Backbone interact. energy: -0.001 local terms energy: -150.311501 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -51.261 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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -558.444977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.444977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.774070 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.005 local terms energy: -149.884416 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -47.242 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -551.448104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.448104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.613385 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.002 local terms energy: -144.779021 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -535.847722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.847722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.369891 (E_RNA) where: Base-Base interactions energy: -404.778 where: short stacking energy: -154.225 Base-Backbone interact. energy: 2.005 local terms energy: -134.334634 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -618.365908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.365908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.706912 (E_RNA) where: Base-Base interactions energy: -451.253 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.239 local terms energy: -167.214830 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -604.674445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.674445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.707016 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.001 local terms energy: -167.087408 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -602.779400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.779400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130527 (E_RNA) where: Base-Base interactions energy: -436.658 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.000 local terms energy: -166.472753 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -49.897 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: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -595.064526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.064526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542423 (E_RNA) where: Base-Base interactions energy: -437.068 where: short stacking energy: -172.030 Base-Backbone interact. energy: -0.003 local terms energy: -158.471343 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -51.350 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -583.518999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.518999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950842 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.001 local terms energy: -152.340882 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -578.858841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093706 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.043 local terms energy: -157.123035 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -560.479552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387360 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.161 local terms energy: -146.065739 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -47.426 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: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -575.329623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942775 (E_RNA) where: Base-Base interactions energy: -425.388 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.022 local terms energy: -150.532815 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -51.137 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -555.580024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.580024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058862 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.612 local terms energy: -137.879237 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.620 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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -520.734654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.734654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.441154 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -154.767 Base-Backbone interact. energy: 1.035 local terms energy: -120.371128 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -606.935131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.935131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.105282 (E_RNA) where: Base-Base interactions energy: -441.077 where: short stacking energy: -178.002 Base-Backbone interact. energy: -0.487 local terms energy: -165.541259 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -602.265326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.412783 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.123 local terms energy: -165.722149 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -587.625654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.625654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.045968 (E_RNA) where: Base-Base interactions energy: -431.987 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.185 local terms energy: -155.873441 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -588.551100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.824453 (E_RNA) where: Base-Base interactions energy: -433.578 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.002 local terms energy: -155.244554 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -49.446 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: 363 Temperature: 1.100000 Total energy: -584.967583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499215 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.001 local terms energy: -161.114265 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -564.880401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.997159 (E_RNA) where: Base-Base interactions energy: -416.764 where: short stacking energy: -158.163 Base-Backbone interact. energy: 3.447 local terms energy: -151.679913 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -585.128250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.128250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.674220 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -164.572 Base-Backbone interact. energy: 0.084 local terms energy: -156.627401 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -50.488 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -560.202671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.202671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.457871 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.279 local terms energy: -143.743727 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -51.125 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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -579.218856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.218856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.543937 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.001 local terms energy: -157.964994 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.812 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: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -531.646048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.646048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.944315 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -150.807 Base-Backbone interact. energy: 0.051 local terms energy: -132.587246 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -606.449947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.449947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780844 (E_RNA) where: Base-Base interactions energy: -448.890 where: short stacking energy: -178.450 Base-Backbone interact. energy: -0.001 local terms energy: -157.889941 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -606.784156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.784156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.014166 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.002 local terms energy: -169.459241 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -51.980 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: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.125174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827139 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.554 local terms energy: -161.935731 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -52.317 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -590.595518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.951097 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.001 local terms energy: -152.424612 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -584.223840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.877840 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.123 local terms energy: -156.230146 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -50.271 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: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -553.401172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.401172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.975903 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.025 local terms energy: -137.556215 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -576.728241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.392420 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.632 local terms energy: -156.715634 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -574.219536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.219536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.287211 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.122 local terms energy: -140.112304 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -51.908 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -578.338454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637966 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.321 local terms energy: -158.443190 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -527.179274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.179274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.574454 (E_RNA) where: Base-Base interactions energy: -387.678 where: short stacking energy: -152.353 Base-Backbone interact. energy: 1.849 local terms energy: -141.745109 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -49.968 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: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -612.848072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.848072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.064690 (E_RNA) where: Base-Base interactions energy: -447.880 where: short stacking energy: -174.891 Base-Backbone interact. energy: -0.000 local terms energy: -165.184428 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -608.806027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.898636 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.280 local terms energy: -172.946696 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -595.969936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.969936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.117677 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.009 local terms energy: -162.765669 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -592.004874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.004874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233690 (E_RNA) where: Base-Base interactions energy: -432.313 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.297 local terms energy: -159.622885 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -576.887990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.887990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.472588 (E_RNA) where: Base-Base interactions energy: -437.778 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.630 local terms energy: -139.064444 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -48.818 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -585.200690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.200690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.549096 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -167.933 Base-Backbone interact. energy: -0.004 local terms energy: -152.253182 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -48.572 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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -561.104599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.104599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.197573 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.002 local terms energy: -141.113431 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -48.130 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: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -567.019531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.019531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.732528 (E_RNA) where: Base-Base interactions energy: -415.524 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.011 local terms energy: -152.198033 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -48.577 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -558.141909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.141909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.518828 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.002 local terms energy: -150.289608 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -536.190284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.190284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.633440 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.053 local terms energy: -126.867623 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -45.662 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: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -610.988378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.988378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.278300 (E_RNA) where: Base-Base interactions energy: -447.195 where: short stacking energy: -178.176 Base-Backbone interact. energy: -0.001 local terms energy: -164.082667 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -52.144 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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -604.349694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.349694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466120 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.088 local terms energy: -162.580893 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.624 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -596.991740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.107103 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -171.154 Base-Backbone interact. energy: -0.001 local terms energy: -153.795853 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -589.282581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.282581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.610613 (E_RNA) where: Base-Base interactions energy: -427.540 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.047 local terms energy: -162.023535 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -577.200001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.200001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622264 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.001 local terms energy: -154.542498 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -574.752652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.752652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180884 (E_RNA) where: Base-Base interactions energy: -425.317 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.002 local terms energy: -149.861559 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -46.739 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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -567.470810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.470810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.751849 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.421 local terms energy: -143.692279 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -548.918993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.918993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.185547 (E_RNA) where: Base-Base interactions energy: -403.576 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.044 local terms energy: -145.585785 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.267 (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: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -549.848457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.848457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.039704 (E_RNA) where: Base-Base interactions energy: -407.527 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.003 local terms energy: -142.509936 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -46.387 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: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -549.057696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.057696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441437 (E_RNA) where: Base-Base interactions energy: -403.969 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.525 local terms energy: -144.946970 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -610.789193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.789193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.920877 (E_RNA) where: Base-Base interactions energy: -450.173 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.042 local terms energy: -160.705426 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -600.993409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.993409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.275500 (E_RNA) where: Base-Base interactions energy: -437.746 where: short stacking energy: -171.955 Base-Backbone interact. energy: -0.000 local terms energy: -163.529078 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -601.876493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.876493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.919178 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.003 local terms energy: -166.313566 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -47.813 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -591.623710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.623710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.995376 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.001 local terms energy: -163.336245 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -603.789817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.789817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939933 (E_RNA) where: Base-Base interactions energy: -435.210 where: short stacking energy: -172.624 Base-Backbone interact. energy: -0.001 local terms energy: -168.729756 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.596 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -574.095034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.095034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207622 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.004 local terms energy: -145.254067 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -570.303724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573565 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -159.813 Base-Backbone interact. energy: 0.465 local terms energy: -147.668672 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -47.003 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: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -563.432223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816543 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.013 local terms energy: -136.137937 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -550.084062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.084062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.314558 (E_RNA) where: Base-Base interactions energy: -399.407 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.004 local terms energy: -150.903364 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -557.509009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.509009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.683107 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.012 local terms energy: -141.552957 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -604.126161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.126161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410390 (E_RNA) where: Base-Base interactions energy: -448.642 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.001 local terms energy: -155.766812 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -598.405765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.511693 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.001 local terms energy: -164.771984 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -51.306 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: 368 Temperature: 1.000000 Total energy: -597.574549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.885403 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.005 local terms energy: -156.608058 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -50.510 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: 368 Temperature: 1.050000 Total energy: -602.875897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.875897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130388 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.001 local terms energy: -163.274687 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -52.478 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: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -580.813789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008331 (E_RNA) where: Base-Base interactions energy: -428.717 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.004 local terms energy: -152.287318 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -577.037545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.615500 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.002 local terms energy: -159.883776 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -572.040870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.040870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285340 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.017 local terms energy: -148.924908 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -550.225753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.225753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978464 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.003 local terms energy: -135.210305 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -560.293763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.293763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.936633 (E_RNA) where: Base-Base interactions energy: -413.852 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.017 local terms energy: -147.067659 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -555.262093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.262093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730856 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -158.562 Base-Backbone interact. energy: -0.003 local terms energy: -141.477194 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -610.659995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.659995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030770 (E_RNA) where: Base-Base interactions energy: -440.479 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.001 local terms energy: -170.551050 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -598.583782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.583782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.748708 (E_RNA) where: Base-Base interactions energy: -449.471 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.000 local terms energy: -149.277024 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.676 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: 369 Temperature: 1.000000 Total energy: -598.584796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.864266 (E_RNA) where: Base-Base interactions energy: -431.820 where: short stacking energy: -167.054 Base-Backbone interact. energy: -0.003 local terms energy: -167.040576 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -595.328638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.562571 (E_RNA) where: Base-Base interactions energy: -430.871 where: short stacking energy: -170.151 Base-Backbone interact. energy: -0.008 local terms energy: -164.684086 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -52.190 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -581.291625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.291625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.683669 (E_RNA) where: Base-Base interactions energy: -422.219 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.002 local terms energy: -159.463505 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -50.051 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -575.852813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.852813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197718 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.000 local terms energy: -149.380750 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -49.005 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -570.163011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.163011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.586290 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.061 local terms energy: -148.451029 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -563.578879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.818028 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -156.659 Base-Backbone interact. energy: -0.001 local terms energy: -146.013566 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -545.429841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.429841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.097969 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.280 local terms energy: -141.084818 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -555.655284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.655284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.824877 (E_RNA) where: Base-Base interactions energy: -406.314 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.241 local terms energy: -149.269098 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.320 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: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -606.177169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.297625 (E_RNA) where: Base-Base interactions energy: -449.170 where: short stacking energy: -175.963 Base-Backbone interact. energy: -0.001 local terms energy: -157.126589 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -608.245734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.245734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.320405 (E_RNA) where: Base-Base interactions energy: -446.955 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.001 local terms energy: -161.364973 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -594.773663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.773663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968636 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -174.827 Base-Backbone interact. energy: -0.006 local terms energy: -149.364412 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -594.770798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.033994 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.002 local terms energy: -160.294317 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -578.764563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.385029 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.000 local terms energy: -153.772388 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -580.091027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.091027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439496 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.239 local terms energy: -147.281618 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -47.485 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -582.174247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.174247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.729400 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.486 local terms energy: -157.244568 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -564.225331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.225331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.537387 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -164.468 Base-Backbone interact. energy: 0.762 local terms energy: -144.252589 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -553.112651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.112651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.491675 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.016 local terms energy: -140.220001 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -48.903 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -528.491518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.491518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.806637 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.796 local terms energy: -126.372925 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -44.270 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -602.719353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.719353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.824466 (E_RNA) where: Base-Base interactions energy: -447.327 where: short stacking energy: -174.767 Base-Backbone interact. energy: -0.156 local terms energy: -155.341249 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.138 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: 371 Temperature: 0.950000 Total energy: -599.790409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.867735 (E_RNA) where: Base-Base interactions energy: -448.156 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.001 local terms energy: -151.710789 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -592.148573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.148573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.214961 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.002 local terms energy: -160.876924 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -581.440099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.614314 (E_RNA) where: Base-Base interactions energy: -435.439 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.001 local terms energy: -146.174699 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -583.855975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.855975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.496561 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.001 local terms energy: -155.116804 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -51.268 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: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -569.458792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632179 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.003 local terms energy: -132.968115 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -47.665 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: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -583.261965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.261965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.382372 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -168.349 Base-Backbone interact. energy: -0.006 local terms energy: -150.304406 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -567.021403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.302855 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.004 local terms energy: -150.675222 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -556.017018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.017018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.112420 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.003 local terms energy: -135.893461 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -48.520 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -540.734576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.734576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.583691 (E_RNA) where: Base-Base interactions energy: -399.969 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.123 local terms energy: -141.491640 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -608.749855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.047760 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.000 local terms energy: -173.834286 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -52.896 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -596.724645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.884032 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.001 local terms energy: -157.049392 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -594.927740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.927740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.983437 (E_RNA) where: Base-Base interactions energy: -438.315 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.181 local terms energy: -156.487113 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -577.709935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.709935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.813474 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.007 local terms energy: -144.155299 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -589.436064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.436064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.623185 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.123 local terms energy: -152.495890 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -25.344 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: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -571.405330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.405330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533598 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.007 local terms energy: -150.289053 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.875741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.875741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.139727 (E_RNA) where: Base-Base interactions energy: -419.686 where: short stacking energy: -163.871 Base-Backbone interact. energy: -0.291 local terms energy: -150.163159 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.489 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: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -556.747680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.747680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.914341 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -164.408 Base-Backbone interact. energy: 0.109 local terms energy: -138.601261 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -48.618 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -540.023753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.023753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.505610 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.002 local terms energy: -135.600381 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -45.966 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: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -556.778727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.778727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402557 (E_RNA) where: Base-Base interactions energy: -409.454 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.032 local terms energy: -147.916716 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -614.559562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.559562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.810608 (E_RNA) where: Base-Base interactions energy: -444.797 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.001 local terms energy: -170.013390 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -603.206523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.206523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335718 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.006 local terms energy: -166.030217 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -589.576862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.576862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.713822 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.122 local terms energy: -150.813651 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.137 (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: 373 Temperature: 1.050000 Total energy: -585.053822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.444909 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.001 local terms energy: -155.172562 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.845 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: 373 Temperature: 1.100000 Total energy: -582.897166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332700 (E_RNA) where: Base-Base interactions energy: -431.187 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.007 local terms energy: -152.139416 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -49.970 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: 373 Temperature: 1.150000 Total energy: -591.948050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.948050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607389 (E_RNA) where: Base-Base interactions energy: -430.219 where: short stacking energy: -172.001 Base-Backbone interact. energy: -0.693 local terms energy: -161.694772 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -573.478177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.478177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.520961 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.022 local terms energy: -150.358906 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -48.963 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -556.548377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.907265 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -158.943 Base-Backbone interact. energy: 0.434 local terms energy: -144.872339 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -50.304 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: 373 Temperature: 1.300000 Total energy: -541.522182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.522182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.947949 (E_RNA) where: Base-Base interactions energy: -399.311 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.315 local terms energy: -142.321597 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -46.405 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -536.540258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.540258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.969547 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -145.783 Base-Backbone interact. energy: -0.001 local terms energy: -145.497214 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -47.823 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -606.490298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.490298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803269 (E_RNA) where: Base-Base interactions energy: -434.758 where: short stacking energy: -171.635 Base-Backbone interact. energy: -0.007 local terms energy: -172.038393 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -602.933182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.933182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.006221 (E_RNA) where: Base-Base interactions energy: -437.869 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.000 local terms energy: -165.136846 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -586.642786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124146 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.144 local terms energy: -155.794527 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -48.236 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.247543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450451 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.002 local terms energy: -151.353783 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -587.887602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146675 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.000 local terms energy: -160.852479 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -50.726 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: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -574.588513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.588513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059556 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.016 local terms energy: -158.672112 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -567.535287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.535287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.922613 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.001 local terms energy: -150.602186 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -50.345 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -568.435087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.435087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226759 (E_RNA) where: Base-Base interactions energy: -413.241 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.001 local terms energy: -155.984661 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -50.135 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: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -551.581225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.581225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.978888 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.623 local terms energy: -142.445693 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -47.566 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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -559.176330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.615153 (E_RNA) where: Base-Base interactions energy: -418.004 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.002 local terms energy: -141.609684 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.619 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -607.363323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.363323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.408492 (E_RNA) where: Base-Base interactions energy: -443.559 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.291 local terms energy: -163.558504 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -48.435 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -602.733383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.733383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.055354 (E_RNA) where: Base-Base interactions energy: -439.364 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.000 local terms energy: -163.691382 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -595.176126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.176126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540721 (E_RNA) where: Base-Base interactions energy: -436.730 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.001 local terms energy: -158.809182 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.464 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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -584.710745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.710745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080258 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.165 local terms energy: -160.018339 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.453 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -588.798683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.798683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.040649 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.000 local terms energy: -164.291557 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.932 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: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -574.393135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550747 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.025 local terms energy: -147.739578 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -552.742675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297757 (E_RNA) where: Base-Base interactions energy: -409.508 where: short stacking energy: -150.077 Base-Backbone interact. energy: -0.280 local terms energy: -143.509744 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -574.517066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.771103 (E_RNA) where: Base-Base interactions energy: -422.787 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.012 local terms energy: -151.972550 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -551.129438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.452427 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.026 local terms energy: -130.534805 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -45.790 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: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -547.856194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.856194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.157740 (E_RNA) where: Base-Base interactions energy: -403.131 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.004 local terms energy: -145.022305 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.440 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: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -611.333514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.333514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.478899 (E_RNA) where: Base-Base interactions energy: -444.063 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.000 local terms energy: -167.415729 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -50.643 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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -610.906480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.906480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125324 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.123 local terms energy: -167.873545 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -24.792 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -591.163759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.548772 (E_RNA) where: Base-Base interactions energy: -432.346 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.001 local terms energy: -159.202370 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -46.984 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: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -589.226672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.226672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.600458 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.041 local terms energy: -162.171039 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.473 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: 376 Temperature: 1.100000 Total energy: -575.987091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.062810 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.003 local terms energy: -139.466387 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -578.913949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.913949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.122980 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.001 local terms energy: -152.477742 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -49.462 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: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -568.257267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.257267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437073 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.581 local terms energy: -155.596895 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -542.022915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.022915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217291 (E_RNA) where: Base-Base interactions energy: -416.334 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.579 local terms energy: -125.304111 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -42.376 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -556.965033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.965033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.322114 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.125 local terms energy: -133.771342 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.234 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: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -537.375938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.375938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.835263 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.047 local terms energy: -134.892647 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -616.697763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.697763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.171566 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.000 local terms energy: -177.015587 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -51.363 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: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -607.316839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.805198 (E_RNA) where: Base-Base interactions energy: -442.163 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.001 local terms energy: -165.641364 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.073 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: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -596.644660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.644660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.956028 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.000 local terms energy: -165.596528 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -48.377 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -579.962194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.962194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.296320 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -163.094 Base-Backbone interact. energy: -0.001 local terms energy: -150.245011 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -48.479 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: 377 Temperature: 1.100000 Total energy: -580.465733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.751179 (E_RNA) where: Base-Base interactions energy: -423.088 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.001 local terms energy: -157.662809 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -581.115518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.115518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.356734 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.036 local terms energy: -153.356526 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -565.239888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.239888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.283125 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.001 local terms energy: -145.106804 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -46.945 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: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -554.990680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.990680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.492633 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.001 local terms energy: -136.387400 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -45.828 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -566.980912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553712 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.003 local terms energy: -159.506987 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -46.143 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: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -534.693683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.693683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.334288 (E_RNA) where: Base-Base interactions energy: -408.431 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.502 local terms energy: -126.401012 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -10.977 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -47.304 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: 378 Temperature: 0.900000 Total energy: -610.564404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.564404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.873639 (E_RNA) where: Base-Base interactions energy: -445.444 where: short stacking energy: -175.575 Base-Backbone interact. energy: -0.001 local terms energy: -165.428894 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -598.946046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.946046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.484873 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.000 local terms energy: -170.540967 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -595.720182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.720182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017437 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.001 local terms energy: -165.116160 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -48.941 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: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -594.136915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.136915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614190 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.019 local terms energy: -157.314460 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -574.049261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.049261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.199514 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.004 local terms energy: -146.603665 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -572.774859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984214 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.454 local terms energy: -150.786137 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -47.686 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: 9 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -560.367198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.367198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.525306 (E_RNA) where: Base-Base interactions energy: -434.958 where: short stacking energy: -169.792 Base-Backbone interact. energy: 0.076 local terms energy: -125.643032 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.132 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: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -554.328280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.328280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.822685 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.001 local terms energy: -141.437484 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -48.589 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: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -540.708669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.708669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.920650 (E_RNA) where: Base-Base interactions energy: -406.058 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.001 local terms energy: -134.862011 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -44.283 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: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -546.553784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.416113 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.003 local terms energy: -141.318151 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -606.803207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.144701 (E_RNA) where: Base-Base interactions energy: -449.013 where: short stacking energy: -178.159 Base-Backbone interact. energy: -0.001 local terms energy: -158.130280 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -603.716151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.716151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065772 (E_RNA) where: Base-Base interactions energy: -444.479 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.001 local terms energy: -159.774072 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.350 (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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -597.196826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.196826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.243160 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.000 local terms energy: -158.998864 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -48.819 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: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -590.129524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.129524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.408710 (E_RNA) where: Base-Base interactions energy: -426.523 where: short stacking energy: -166.597 Base-Backbone interact. energy: -0.041 local terms energy: -163.845011 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -586.815683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.815683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128327 (E_RNA) where: Base-Base interactions energy: -429.576 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.044 local terms energy: -157.508288 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -586.934233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.934233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.226030 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -172.664 Base-Backbone interact. energy: -0.002 local terms energy: -148.474991 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -568.129524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.352447 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.003 local terms energy: -148.008471 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -570.773071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.773071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.129603 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.091 local terms energy: -138.501243 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -46.827 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: 379 Temperature: 1.300000 Total energy: -539.641756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.641756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.148556 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.005 local terms energy: -125.080896 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -549.156314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514590 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.083 local terms energy: -133.937089 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -603.728923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.899587 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -173.116 Base-Backbone interact. energy: -0.002 local terms energy: -158.973986 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -603.639189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.830845 (E_RNA) where: Base-Base interactions energy: -437.020 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.013 local terms energy: -168.125250 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -601.136558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.136558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567703 (E_RNA) where: Base-Base interactions energy: -436.062 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.166 local terms energy: -165.339190 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -595.143302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.143302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.163095 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.001 local terms energy: -158.876344 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -587.710248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.710248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.831002 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -164.178 Base-Backbone interact. energy: 1.574 local terms energy: -161.030276 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -563.972616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354888 (E_RNA) where: Base-Base interactions energy: -415.984 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.124 local terms energy: -148.247240 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -566.122907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.122907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.528011 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -159.702 Base-Backbone interact. energy: -0.004 local terms energy: -147.570461 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -566.967794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.967794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.335353 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.007 local terms energy: -133.917189 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -49.470 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: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -567.736843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.736843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921777 (E_RNA) where: Base-Base interactions energy: -424.879 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.043 local terms energy: -142.999100 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -542.803768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.803768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.317451 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.001 local terms energy: -132.023994 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -605.330931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.330931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.441424 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -172.767 Base-Backbone interact. energy: -0.003 local terms energy: -161.385364 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -612.743766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.743766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.040030 (E_RNA) where: Base-Base interactions energy: -453.057 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.043 local terms energy: -160.755995 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -601.579598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.579598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.824117 (E_RNA) where: Base-Base interactions energy: -436.032 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.574 local terms energy: -165.217851 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.941 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: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -592.233892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.233892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.577496 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.239 local terms energy: -159.904989 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -590.561980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.561980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702518 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.000 local terms energy: -157.544759 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -589.737033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.737033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.958545 (E_RNA) where: Base-Base interactions energy: -439.234 where: short stacking energy: -171.002 Base-Backbone interact. energy: -0.003 local terms energy: -150.721156 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -561.136394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.498933 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.071 local terms energy: -138.312527 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.066 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -555.940168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.940168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055791 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -158.538 Base-Backbone interact. energy: -0.012 local terms energy: -135.077181 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -549.050806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.531005 (E_RNA) where: Base-Base interactions energy: -410.927 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.010 local terms energy: -138.594536 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -532.741291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.741291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.180473 (E_RNA) where: Base-Base interactions energy: -391.820 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.019 local terms energy: -144.065812 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -612.675315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.675315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.912432 (E_RNA) where: Base-Base interactions energy: -448.018 where: short stacking energy: -175.100 Base-Backbone interact. energy: -0.002 local terms energy: -165.851545 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -36.097 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -605.261461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.424845 (E_RNA) where: Base-Base interactions energy: -442.686 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.000 local terms energy: -162.738021 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -51.786 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: 382 Temperature: 1.000000 Total energy: -589.412715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.412715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674728 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -164.444 Base-Backbone interact. energy: 0.628 local terms energy: -155.118548 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -592.516450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.516450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667978 (E_RNA) where: Base-Base interactions energy: -431.305 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.028 local terms energy: -161.335553 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.937 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -587.691770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.332916 (E_RNA) where: Base-Base interactions energy: -432.833 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.009 local terms energy: -155.490749 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -48.559 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: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -584.308170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.308170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.357612 (E_RNA) where: Base-Base interactions energy: -427.254 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.001 local terms energy: -157.102438 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -556.339482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.339482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.632401 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -160.451 Base-Backbone interact. energy: -0.275 local terms energy: -140.539390 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -46.204 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: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -566.589054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.589054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740121 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.007 local terms energy: -151.263612 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.954 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: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -556.254520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.254520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.772840 (E_RNA) where: Base-Base interactions energy: -412.710 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.010 local terms energy: -144.904012 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -559.880702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.074664 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -150.633 Base-Backbone interact. energy: -0.001 local terms energy: -156.349556 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -613.251376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.251376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335306 (E_RNA) where: Base-Base interactions energy: -446.683 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.001 local terms energy: -167.275093 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -604.932783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.932783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.104462 (E_RNA) where: Base-Base interactions energy: -443.283 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.001 local terms energy: -161.820563 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.149 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -592.089022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.089022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.336121 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.262 local terms energy: -159.620196 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -587.035628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.035628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419824 (E_RNA) where: Base-Base interactions energy: -434.719 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.002 local terms energy: -152.698766 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -578.484614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.484614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992820 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.293 local terms energy: -157.090229 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -49.895 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -581.890944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.890944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211368 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.044 local terms energy: -157.431323 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -561.832048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.832048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.243846 (E_RNA) where: Base-Base interactions energy: -410.826 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.632 local terms energy: -150.785917 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -47.353 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -569.617118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.617118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.820563 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -151.670993 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.178 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -565.617947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.858364 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -157.681 Base-Backbone interact. energy: -0.010 local terms energy: -146.225836 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -556.533039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.050871 (E_RNA) where: Base-Base interactions energy: -410.234 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.002 local terms energy: -146.814989 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -609.191497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.191497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.297473 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.007 local terms energy: -164.155172 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -53.807 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -608.513775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.513775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.852940 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.002 local terms energy: -164.743861 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -595.209712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.209712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519420 (E_RNA) where: Base-Base interactions energy: -444.050 where: short stacking energy: -171.881 Base-Backbone interact. energy: -0.160 local terms energy: -151.309481 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -588.795034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.058667 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.002 local terms energy: -153.565909 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.639 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -592.041464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.041464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.706166 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.158 local terms energy: -163.336192 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -577.319181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.319181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.517905 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.001 local terms energy: -151.265657 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -46.756 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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -566.196086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.196086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.537466 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -160.538 Base-Backbone interact. energy: -0.020 local terms energy: -150.464278 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -49.356 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -550.019799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.019799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.579742 (E_RNA) where: Base-Base interactions energy: -417.937 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.004 local terms energy: -132.639339 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -560.913542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.913542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.161536 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.000 local terms energy: -139.936099 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -48.525 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -554.722530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.722530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.560057 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -157.250 Base-Backbone interact. energy: 0.774 local terms energy: -153.350080 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -612.104412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.104412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.192720 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.002 local terms energy: -167.216107 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -50.964 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: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -595.692688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.969806 (E_RNA) where: Base-Base interactions energy: -440.873 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.020 local terms energy: -155.076271 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -603.697461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.697461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062446 (E_RNA) where: Base-Base interactions energy: -440.859 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.005 local terms energy: -163.198764 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -51.955 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -593.351585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.692025 (E_RNA) where: Base-Base interactions energy: -431.639 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.000 local terms energy: -162.052836 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -587.923872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.452266 (E_RNA) where: Base-Base interactions energy: -430.673 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.002 local terms energy: -157.776729 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -565.028012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.239300 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.001 local terms energy: -145.355402 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -47.305 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: 385 Temperature: 1.200000 Total energy: -560.778377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.958702 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.006 local terms energy: -139.350472 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -562.898483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.898483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.115568 (E_RNA) where: Base-Base interactions energy: -422.179 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.102 local terms energy: -140.834044 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -557.238640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.579881 (E_RNA) where: Base-Base interactions energy: -423.291 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.317 local terms energy: -133.972086 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -47.097 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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -545.499954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.039062 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.012 local terms energy: -130.551903 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -605.783259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089815 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.001 local terms energy: -162.497443 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -51.521 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -601.323537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.323537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527165 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.001 local terms energy: -166.814282 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -50.752 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: 386 Temperature: 1.000000 Total energy: -590.289866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.289866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.577787 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.003 local terms energy: -158.155004 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -597.869913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.869913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.364706 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.001 local terms energy: -154.048418 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -583.565017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800991 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.245 local terms energy: -152.355620 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -52.450 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -564.530308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.530308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949679 (E_RNA) where: Base-Base interactions energy: -416.883 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.002 local terms energy: -148.064176 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -566.065933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.653951 (E_RNA) where: Base-Base interactions energy: -422.386 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.002 local terms energy: -144.265378 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -552.255330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.255330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.604612 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.043 local terms energy: -143.163621 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -559.175771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.175771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.393694 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.001 local terms energy: -125.071244 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -10.687 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -550.039383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.424704 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.006 local terms energy: -145.181838 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -46.818 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -612.038401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.038401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.239938 (E_RNA) where: Base-Base interactions energy: -441.417 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.002 local terms energy: -170.820552 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -602.565958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.565958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633798 (E_RNA) where: Base-Base interactions energy: -442.764 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.006 local terms energy: -159.863437 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -599.796912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.796912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.953259 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.249 local terms energy: -162.744189 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.622 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: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -587.078890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370009 (E_RNA) where: Base-Base interactions energy: -425.596 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.001 local terms energy: -161.773310 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -593.405631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.405631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.871867 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.008 local terms energy: -150.922520 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -572.369228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.369228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535122 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.003 local terms energy: -154.559533 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -576.559051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784592 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.221 local terms energy: -146.106796 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -49.988 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: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -559.113301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.079467 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.000 local terms energy: -149.003232 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -550.562036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934582 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.002 local terms energy: -130.320687 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -48.720 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: 387 Temperature: 1.350000 Total energy: -555.681712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.681712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957526 (E_RNA) where: Base-Base interactions energy: -410.461 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.002 local terms energy: -145.494220 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -608.403446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.403446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.613832 (E_RNA) where: Base-Base interactions energy: -445.222 where: short stacking energy: -176.429 Base-Backbone interact. energy: -0.001 local terms energy: -163.391356 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -600.394419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434497 (E_RNA) where: Base-Base interactions energy: -444.640 where: short stacking energy: -174.619 Base-Backbone interact. energy: -0.001 local terms energy: -155.792948 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -49.554 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: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -588.332069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.332069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.482628 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.019 local terms energy: -152.329730 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.210 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -586.477548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.477548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.689046 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.010 local terms energy: -153.164003 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -589.055806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.055806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.345897 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -158.326228 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -581.990959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.097183 (E_RNA) where: Base-Base interactions energy: -421.797 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.044 local terms energy: -160.256770 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -571.038344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.038344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714072 (E_RNA) where: Base-Base interactions energy: -420.484 where: short stacking energy: -160.291 Base-Backbone interact. energy: -0.043 local terms energy: -151.839556 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -557.842922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.842922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.362350 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.040 local terms energy: -144.971058 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -558.259744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.259744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.911114 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.290 local terms energy: -142.231043 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.232 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: 388 Temperature: 1.350000 Total energy: -546.149073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.149073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.800832 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.003 local terms energy: -151.784501 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -607.575082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.575082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.691995 (E_RNA) where: Base-Base interactions energy: -445.945 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.002 local terms energy: -161.744312 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -51.255 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -595.181320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.181320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368372 (E_RNA) where: Base-Base interactions energy: -429.961 where: short stacking energy: -164.180 Base-Backbone interact. energy: 0.213 local terms energy: -165.620041 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -51.628 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: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -589.302569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.302569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.843279 (E_RNA) where: Base-Base interactions energy: -441.104 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.005 local terms energy: -148.734162 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -591.430710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049388 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.003 local terms energy: -165.746227 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -51.653 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -573.316153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.686095 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -158.913 Base-Backbone interact. energy: -0.001 local terms energy: -150.400772 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.162 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: 389 Temperature: 1.150000 Total energy: -576.083291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.240430 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.001 local terms energy: -149.254002 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -566.385948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.385948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.753718 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.148 local terms energy: -147.807035 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -47.304 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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -558.220830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.258817 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.129 local terms energy: -143.768280 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -546.580902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.941009 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.001 local terms energy: -134.097653 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -547.184245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.184245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039204 (E_RNA) where: Base-Base interactions energy: -413.665 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.001 local terms energy: -134.372585 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -47.830 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: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -604.089281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.089281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272236 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -172.834 Base-Backbone interact. energy: -0.344 local terms energy: -161.086252 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -50.952 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: 390 Temperature: 0.950000 Total energy: -604.546137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.546137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.696725 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.002 local terms energy: -164.193705 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -594.964151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.964151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.048521 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.002 local terms energy: -163.815496 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.866 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -599.391702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.391702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.588618 (E_RNA) where: Base-Base interactions energy: -441.911 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.047 local terms energy: -157.630526 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.051 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -585.875740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.875740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.140573 (E_RNA) where: Base-Base interactions energy: -432.577 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.002 local terms energy: -153.621026 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -576.440024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.440024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.784198 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.001 local terms energy: -155.333298 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -588.280596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.280596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.433348 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.001 local terms energy: -158.482134 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.608 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: 2 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -566.719768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282238 (E_RNA) where: Base-Base interactions energy: -420.818 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.004 local terms energy: -146.459296 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -566.086329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.086329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423585 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -157.741 Base-Backbone interact. energy: -0.004 local terms energy: -145.141680 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -543.282369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.282369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533874 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.005 local terms energy: -132.972460 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -47.666 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: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -605.254394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.254394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.464922 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -173.336 Base-Backbone interact. energy: -0.016 local terms energy: -164.427757 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.527 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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -601.553791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.553791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038046 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.003 local terms energy: -166.154096 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -36.389 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.042 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -603.388307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.482062 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.001 local terms energy: -164.240636 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -49.053 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -591.407647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.407647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744614 (E_RNA) where: Base-Base interactions energy: -434.762 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.001 local terms energy: -156.982184 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -592.190808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.365636 (E_RNA) where: Base-Base interactions energy: -441.245 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.001 local terms energy: -151.119307 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -49.261 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: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -592.761029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.940208 (E_RNA) where: Base-Base interactions energy: -432.223 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.035 local terms energy: -160.682019 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.314 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: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -562.473786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.838768 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -161.716 Base-Backbone interact. energy: -0.002 local terms energy: -143.035414 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -560.797526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.797526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.482791 (E_RNA) where: Base-Base interactions energy: -403.696 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.026 local terms energy: -157.760932 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -566.280830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.280830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.576590 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.002 local terms energy: -146.352376 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -543.217580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.217580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.644766 (E_RNA) where: Base-Base interactions energy: -406.138 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.002 local terms energy: -137.505391 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -612.691577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.691577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.883473 (E_RNA) where: Base-Base interactions energy: -443.321 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.001 local terms energy: -169.561240 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.999 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -603.600421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.600421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.783221 (E_RNA) where: Base-Base interactions energy: -442.407 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.001 local terms energy: -161.375817 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -52.557 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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -594.031873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.394979 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.284 local terms energy: -160.696739 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -50.433 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -589.651490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.860114 (E_RNA) where: Base-Base interactions energy: -427.091 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.002 local terms energy: -162.767778 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -594.165994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.165994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316690 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.002 local terms energy: -160.150929 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -574.204246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.204246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538439 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.008 local terms energy: -152.246508 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -557.719617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.287592 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.003 local terms energy: -142.797039 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -49.828 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: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -550.179173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450742 (E_RNA) where: Base-Base interactions energy: -424.339 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.010 local terms energy: -126.102006 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -548.286358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.286358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.695132 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -158.840 Base-Backbone interact. energy: -0.050 local terms energy: -140.195257 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -46.744 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -545.042580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.042580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.922604 (E_RNA) where: Base-Base interactions energy: -398.856 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.012 local terms energy: -147.053795 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.246 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -601.497424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.497424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879715 (E_RNA) where: Base-Base interactions energy: -443.295 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.034 local terms energy: -158.550856 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -601.259778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.259778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537081 (E_RNA) where: Base-Base interactions energy: -441.878 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.010 local terms energy: -160.254934 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -599.968516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.968516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.145533 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.054 local terms energy: -158.028085 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -51.478 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: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -591.122999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.122999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699505 (E_RNA) where: Base-Base interactions energy: -434.172 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.282 local terms energy: -157.245856 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -569.020676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366747 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.014 local terms energy: -151.397924 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -46.018 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: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -566.544620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.544620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783985 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.310 local terms energy: -146.272651 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.135 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: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -570.335950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.335950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.812250 (E_RNA) where: Base-Base interactions energy: -424.998 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.079 local terms energy: -145.735916 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -554.362894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.362894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.176141 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.006 local terms energy: -141.758381 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -50.413 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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -538.629406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.629406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.005904 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.002 local terms energy: -142.537169 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.450 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -544.690290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.690290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.253784 (E_RNA) where: Base-Base interactions energy: -408.157 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.001 local terms energy: -137.095462 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -597.732529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.182244 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.647 local terms energy: -165.377390 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.666 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: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -598.578101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.578101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940707 (E_RNA) where: Base-Base interactions energy: -441.504 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.590 local terms energy: -156.847117 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -597.474610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.474610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.581106 (E_RNA) where: Base-Base interactions energy: -435.125 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.575 local terms energy: -161.881078 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.404 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: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -584.929348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.671262 (E_RNA) where: Base-Base interactions energy: -432.300 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.279 local terms energy: -153.091978 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -48.528 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: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -579.861218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.861218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133973 (E_RNA) where: Base-Base interactions energy: -434.413 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.003 local terms energy: -145.942944 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.273 (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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -574.793463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.793463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206508 (E_RNA) where: Base-Base interactions energy: -418.771 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.006 local terms energy: -156.429684 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -571.780069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.780069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.392410 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.009 local terms energy: -150.603165 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -49.404 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: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -564.681997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.681997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.824468 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.001 local terms energy: -149.135733 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -547.608313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.608313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133202 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.007 local terms energy: -130.898417 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -47.292 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -538.938886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.938886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.445274 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.009 local terms energy: -130.588078 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -49.269 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -601.799322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.799322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.887958 (E_RNA) where: Base-Base interactions energy: -437.538 where: short stacking energy: -171.195 Base-Backbone interact. energy: -0.142 local terms energy: -164.207281 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -601.642908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.889772 (E_RNA) where: Base-Base interactions energy: -437.503 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.001 local terms energy: -164.385600 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.843 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -598.309385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.309385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.452637 (E_RNA) where: Base-Base interactions energy: -441.583 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.003 local terms energy: -156.866383 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -582.181533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326815 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.610 local terms energy: -149.324958 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -578.678993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.678993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764079 (E_RNA) where: Base-Base interactions energy: -421.740 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.001 local terms energy: -157.257361 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -578.448616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.448616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.651550 (E_RNA) where: Base-Base interactions energy: -421.319 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.001 local terms energy: -157.331393 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -48.431 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -567.515973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.825539 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.001 local terms energy: -146.999617 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -49.299 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: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -560.182468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.385815 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.006 local terms energy: -148.702319 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -534.091209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.091209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.831487 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -150.355 Base-Backbone interact. energy: -0.001 local terms energy: -137.128154 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -43.734 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: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -544.038209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.038209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.322377 (E_RNA) where: Base-Base interactions energy: -406.495 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.009 local terms energy: -137.818322 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -47.689 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: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -599.152606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.152606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.269386 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.005 local terms energy: -159.697656 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -615.621685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.621685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.761893 (E_RNA) where: Base-Base interactions energy: -450.338 where: short stacking energy: -174.556 Base-Backbone interact. energy: -0.001 local terms energy: -165.422519 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -593.232446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.779983 (E_RNA) where: Base-Base interactions energy: -441.383 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.002 local terms energy: -152.394241 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -50.162 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: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -588.591678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.212791 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.002 local terms energy: -157.607291 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -580.893237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.893237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011867 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.006 local terms energy: -158.829901 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -51.247 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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -575.108385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.108385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.627517 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -164.140 Base-Backbone interact. energy: -0.018 local terms energy: -151.934694 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -574.053710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.053710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.260406 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.003 local terms energy: -159.567725 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -552.559875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.559875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.012668 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.281 local terms energy: -137.686972 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -44.530 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: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -541.928735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.928735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.262161 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -146.814 Base-Backbone interact. energy: -0.008 local terms energy: -142.131557 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -536.652932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.652932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.556534 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.001 local terms energy: -137.474411 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -608.931927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.931927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.094301 (E_RNA) where: Base-Base interactions energy: -449.024 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.003 local terms energy: -160.066708 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -51.233 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -604.105620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.105620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.325876 (E_RNA) where: Base-Base interactions energy: -446.381 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.025 local terms energy: -157.920396 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -597.046413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.046413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.300993 (E_RNA) where: Base-Base interactions energy: -441.322 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.002 local terms energy: -155.977154 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.658 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: 397 Temperature: 1.050000 Total energy: -582.571473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703360 (E_RNA) where: Base-Base interactions energy: -432.780 where: short stacking energy: -164.512 Base-Backbone interact. energy: 0.284 local terms energy: -150.207693 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -578.780595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101445 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.010 local terms energy: -157.087999 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -570.961350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.961350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.041781 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.007 local terms energy: -153.155805 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -48.480 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: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -583.674348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.674348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.868693 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.415 local terms energy: -159.222602 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -51.794 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -553.642239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.642239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.428373 (E_RNA) where: Base-Base interactions energy: -411.717 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.002 local terms energy: -142.709565 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -553.353003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.353003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609318 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.003 local terms energy: -139.041389 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -549.733596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.733596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.246314 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.176 local terms energy: -141.770212 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -50.198 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -600.212113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.212113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.410672 (E_RNA) where: Base-Base interactions energy: -441.944 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.003 local terms energy: -158.462797 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -599.504912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.504912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660218 (E_RNA) where: Base-Base interactions energy: -448.990 where: short stacking energy: -177.951 Base-Backbone interact. energy: -0.002 local terms energy: -150.668470 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -52.018 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -589.191189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.191189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635939 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.087 local terms energy: -152.710071 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -579.320835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.320835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.500171 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.008 local terms energy: -152.564056 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -580.139897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.139897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279192 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.001 local terms energy: -154.694431 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -573.238745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.238745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.000726 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.006 local terms energy: -152.974445 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -568.208549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.208549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.434587 (E_RNA) where: Base-Base interactions energy: -418.935 where: short stacking energy: -161.693 Base-Backbone interact. energy: -0.022 local terms energy: -149.477980 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -49.741 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: 398 Temperature: 1.250000 Total energy: -556.227715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.617773 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.174 local terms energy: -142.875105 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -562.599606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.599606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435983 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.001 local terms energy: -156.889324 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -52.547 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -539.402080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.402080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.733459 (E_RNA) where: Base-Base interactions energy: -401.705 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.001 local terms energy: -138.276998 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -605.114915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.114915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.188346 (E_RNA) where: Base-Base interactions energy: -444.789 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.520 local terms energy: -159.878653 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -593.111800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.111800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.310819 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.010 local terms energy: -158.165145 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -599.134667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.255171 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.004 local terms energy: -161.180022 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -587.568825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.568825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.013550 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.044 local terms energy: -153.276683 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -580.828377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.124353 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.001 local terms energy: -146.221531 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -48.813 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: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -578.036779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.036779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.183823 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.006 local terms energy: -156.774671 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -563.630328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.630328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805536 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.004 local terms energy: -135.432893 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -548.820832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.820832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.258890 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.002 local terms energy: -132.416928 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -556.841027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.841027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.225203 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.000 local terms energy: -151.855147 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.021 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: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -550.256763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.256763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.446095 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.000 local terms energy: -143.989862 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -48.371 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -599.410287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.416739 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -170.045 Base-Backbone interact. energy: -0.013 local terms energy: -157.818644 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -597.475147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.475147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.788883 (E_RNA) where: Base-Base interactions energy: -441.385 where: short stacking energy: -173.518 Base-Backbone interact. energy: -0.001 local terms energy: -156.403213 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -587.049443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.318720 (E_RNA) where: Base-Base interactions energy: -432.514 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.002 local terms energy: -154.802886 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -591.986170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.986170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348938 (E_RNA) where: Base-Base interactions energy: -440.179 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.001 local terms energy: -152.234359 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -581.078462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.078462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.449924 (E_RNA) where: Base-Base interactions energy: -428.631 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.001 local terms energy: -153.102658 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -577.714948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.714948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.897258 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.001 local terms energy: -156.870955 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -568.812395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.812395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.920573 (E_RNA) where: Base-Base interactions energy: -426.836 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.001 local terms energy: -142.083907 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -49.857 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: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -564.628175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.628175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165292 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.031 local terms energy: -158.068960 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -49.060 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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -550.291506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.291506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.964145 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.002 local terms energy: -127.956586 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -548.395497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.395497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.446670 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.008 local terms energy: -147.613748 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -46.978 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: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -602.392441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.566301 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -170.383 Base-Backbone interact. energy: 0.095 local terms energy: -162.231821 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.887 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -603.357104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.357104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.414350 (E_RNA) where: Base-Base interactions energy: -443.795 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.002 local terms energy: -159.617552 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -588.546948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.546948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967060 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.001 local terms energy: -157.316151 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -601.150139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594163 (E_RNA) where: Base-Base interactions energy: -437.182 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.004 local terms energy: -164.592979 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -571.729801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.729801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056949 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.003 local terms energy: -150.961225 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -47.852 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: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -574.114157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.114157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446709 (E_RNA) where: Base-Base interactions energy: -434.520 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.281 local terms energy: -139.645809 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -45.838 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: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -558.673897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.871764 (E_RNA) where: Base-Base interactions energy: -418.905 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.002 local terms energy: -139.965486 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -48.859 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: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -561.013153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.013153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292303 (E_RNA) where: Base-Base interactions energy: -419.149 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.003 local terms energy: -142.140454 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -49.241 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: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -550.982818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.982818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.166406 (E_RNA) where: Base-Base interactions energy: -405.171 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.010 local terms energy: -145.985004 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -47.025 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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -556.316980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.553902 (E_RNA) where: Base-Base interactions energy: -418.737 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.008 local terms energy: -137.808512 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -48.219 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: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -604.100071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.100071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.267995 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.238 local terms energy: -155.975649 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -48.807 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -600.668313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.668313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.016565 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.001 local terms energy: -168.195181 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -51.648 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -598.762351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210647 (E_RNA) where: Base-Base interactions energy: -440.477 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.024 local terms energy: -158.709710 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.934 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: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -582.661777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.661777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929523 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.004 local terms energy: -150.840621 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -581.046496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.215265 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.042 local terms energy: -158.473074 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -49.727 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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -576.064751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306418 (E_RNA) where: Base-Base interactions energy: -428.384 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.002 local terms energy: -147.919824 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.798 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: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -562.042687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.042687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.230411 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -151.604 Base-Backbone interact. energy: -0.023 local terms energy: -154.711641 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -545.940170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.940170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.161097 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -161.681 Base-Backbone interact. energy: 0.692 local terms energy: -136.088599 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -553.650060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.650060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.625075 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.001 local terms energy: -145.579598 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -48.151 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -540.591686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.591686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.109503 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.004 local terms energy: -126.262001 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -46.139 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -607.362557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.362557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.434986 (E_RNA) where: Base-Base interactions energy: -444.080 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.002 local terms energy: -163.352654 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -600.704086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.704086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.002054 (E_RNA) where: Base-Base interactions energy: -435.421 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.004 local terms energy: -165.577292 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -601.609109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.609109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803890 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.000 local terms energy: -165.520017 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -592.860696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373600 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.291 local terms energy: -169.872700 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -582.723110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.723110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.385103 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.292 local terms energy: -154.529288 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -47.717 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: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -563.517442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.517442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778548 (E_RNA) where: Base-Base interactions energy: -414.788 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.076 local terms energy: -148.914256 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -49.029 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: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -567.701287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.701287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.198007 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.001 local terms energy: -150.636891 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -47.863 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: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -544.597629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.597629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.793505 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -157.021 Base-Backbone interact. energy: 1.014 local terms energy: -136.491018 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -46.831 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -551.975857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.975857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.074805 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.284 local terms energy: -146.411251 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -540.566451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.566451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.192255 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.003 local terms energy: -131.631116 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -604.414008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.909848 (E_RNA) where: Base-Base interactions energy: -438.300 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.019 local terms energy: -167.141214 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -602.618324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061475 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.001 local terms energy: -168.986885 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -603.965476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.965476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.280101 (E_RNA) where: Base-Base interactions energy: -432.153 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.001 local terms energy: -172.126649 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -581.736921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.736921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213737 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.001 local terms energy: -158.239791 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -554.225031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.466097 (E_RNA) where: Base-Base interactions energy: -409.282 where: short stacking energy: -151.090 Base-Backbone interact. energy: -0.011 local terms energy: -145.173015 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -49.071 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: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -577.759809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.759809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.120848 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.019 local terms energy: -153.654831 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -573.804904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.804904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348993 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.001 local terms energy: -162.597966 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -47.028 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: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -544.815284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.815284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.132633 (E_RNA) where: Base-Base interactions energy: -411.410 where: short stacking energy: -152.677 Base-Backbone interact. energy: 0.072 local terms energy: -133.794613 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -45.222 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: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -566.429273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.429273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.595745 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.002 local terms energy: -152.479755 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -49.874 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: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -534.190075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.190075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.214833 (E_RNA) where: Base-Base interactions energy: -391.265 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.010 local terms energy: -143.939748 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -609.052825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.052825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.366126 (E_RNA) where: Base-Base interactions energy: -439.640 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.003 local terms energy: -169.829740 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -599.648844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917984 (E_RNA) where: Base-Base interactions energy: -440.148 where: short stacking energy: -172.410 Base-Backbone interact. energy: -0.004 local terms energy: -159.766495 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -592.549698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945961 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -165.366 Base-Backbone interact. energy: -0.005 local terms energy: -156.138157 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -576.255956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.255956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.467321 (E_RNA) where: Base-Base interactions energy: -424.361 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.036 local terms energy: -152.070964 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -568.961012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.961012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489549 (E_RNA) where: Base-Base interactions energy: -412.868 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.042 local terms energy: -156.579992 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -571.459652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.459652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642671 (E_RNA) where: Base-Base interactions energy: -421.155 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.003 local terms energy: -150.484815 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -569.554629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.554629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007736 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.007 local terms energy: -146.819861 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -572.166981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.166981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407027 (E_RNA) where: Base-Base interactions energy: -417.666 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.045 local terms energy: -154.696578 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -548.005996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.005996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.639343 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.007 local terms energy: -138.589840 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -547.183815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.183815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529775 (E_RNA) where: Base-Base interactions energy: -419.198 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.231 local terms energy: -128.100391 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -48.041 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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -611.634675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.634675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.865833 (E_RNA) where: Base-Base interactions energy: -446.906 where: short stacking energy: -175.651 Base-Backbone interact. energy: -0.001 local terms energy: -166.036182 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -596.396312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.549390 (E_RNA) where: Base-Base interactions energy: -435.369 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.041 local terms energy: -161.139232 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -583.883202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039125 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.126 local terms energy: -158.618383 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.474 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -578.286810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.286810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.766951 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.034 local terms energy: -156.186547 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -578.045219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.045219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.273487 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.041 local terms energy: -151.685073 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.669 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: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -562.859659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.859659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974749 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.111 local terms energy: -153.985033 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -562.442547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.442547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.671246 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.003 local terms energy: -146.540802 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.102 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: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -562.704795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.025416 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.014 local terms energy: -135.594542 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -548.992482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.992482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.285488 (E_RNA) where: Base-Base interactions energy: -406.243 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.010 local terms energy: -143.032881 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -551.343323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956905 (E_RNA) where: Base-Base interactions energy: -413.296 where: short stacking energy: -160.576 Base-Backbone interact. energy: 0.003 local terms energy: -140.344853 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -600.946530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.092926 (E_RNA) where: Base-Base interactions energy: -443.914 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.004 local terms energy: -159.633414 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -598.410978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.564463 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.002 local terms energy: -157.223664 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -589.154296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.364129 (E_RNA) where: Base-Base interactions energy: -436.689 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.005 local terms energy: -152.688795 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -588.540040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.540040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.729584 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.123 local terms energy: -151.986455 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -566.888471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128692 (E_RNA) where: Base-Base interactions energy: -421.530 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.047 local terms energy: -145.552463 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -50.220 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: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -579.330684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.330684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.908485 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.001 local terms energy: -157.330660 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -556.768687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.768687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.175892 (E_RNA) where: Base-Base interactions energy: -418.688 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.514 local terms energy: -137.973202 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.057 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -554.824669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.824669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.354016 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.001 local terms energy: -144.360265 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.462 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -552.399081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.399081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.722616 (E_RNA) where: Base-Base interactions energy: -404.496 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.001 local terms energy: -148.225940 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -48.825 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: 407 Temperature: 1.350000 Total energy: -554.608379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.608379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.109178 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.002 local terms energy: -140.417851 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -607.599445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.599445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.825638 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -172.449 Base-Backbone interact. energy: -0.001 local terms energy: -161.479830 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -52.406 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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -598.044345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.044345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.190979 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.005 local terms energy: -160.773259 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -600.089245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.089245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.172569 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.607 local terms energy: -157.923113 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -589.469295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.469295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677958 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.001 local terms energy: -159.569717 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.969 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: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -585.167916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.167916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374757 (E_RNA) where: Base-Base interactions energy: -433.797 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.010 local terms energy: -151.568643 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.770 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -570.115331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.115331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.533091 (E_RNA) where: Base-Base interactions energy: -426.575 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.009 local terms energy: -143.948613 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -563.148709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.148709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.351303 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.467 local terms energy: -143.197522 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -535.973317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.973317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.312017 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.045 local terms energy: -129.953972 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -556.067587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.197610 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.001 local terms energy: -133.652971 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -565.080612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.080612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686669 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.157 local terms energy: -158.252923 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -48.558 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -615.824275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.824275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.031637 (E_RNA) where: Base-Base interactions energy: -444.326 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.238 local terms energy: -171.467116 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -49.407 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: 409 Temperature: 0.950000 Total energy: -598.740796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.740796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.840844 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.003 local terms energy: -165.760494 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -601.614673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.614673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839135 (E_RNA) where: Base-Base interactions energy: -438.025 where: short stacking energy: -172.816 Base-Backbone interact. energy: -0.001 local terms energy: -165.263115 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -594.731368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.848764 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.239 local terms energy: -166.124110 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -581.974402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.974402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283539 (E_RNA) where: Base-Base interactions energy: -434.800 where: short stacking energy: -169.218 Base-Backbone interact. energy: -0.013 local terms energy: -147.470822 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.239 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: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -575.479493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.479493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.937187 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.079 local terms energy: -162.126438 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -48.690 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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -557.479257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.479257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.608275 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.004 local terms energy: -138.661988 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -46.501 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -566.350571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.350571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879238 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -163.446 Base-Backbone interact. energy: -0.005 local terms energy: -148.749631 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -49.809 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: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -543.831517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.831517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.563545 (E_RNA) where: Base-Base interactions energy: -419.281 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.005 local terms energy: -125.277764 where: bonds (distance) C4'-P energy: -6.501 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -46.080 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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -557.797199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.797199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.151169 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.006 local terms energy: -138.223236 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -46.949 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: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -610.571745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.571745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.605425 (E_RNA) where: Base-Base interactions energy: -446.398 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.001 local terms energy: -164.207004 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -604.035845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.035845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.178477 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.005 local terms energy: -159.336456 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -48.086 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: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -597.315266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.315266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.758981 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.001 local terms energy: -161.560753 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -596.528803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.793117 (E_RNA) where: Base-Base interactions energy: -434.702 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.042 local terms energy: -162.049233 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -570.237784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.237784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.670864 (E_RNA) where: Base-Base interactions energy: -422.335 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.013 local terms energy: -148.322509 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -48.854 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: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -576.217535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.217535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024719 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.635 local terms energy: -148.735499 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -49.828 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: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -576.069451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.069451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.638274 (E_RNA) where: Base-Base interactions energy: -423.738 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.008 local terms energy: -152.900853 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -549.639375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.639375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.046443 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.577 local terms energy: -136.556394 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -45.286 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: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -567.658550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.658550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202350 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.003 local terms energy: -153.794222 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.582 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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -549.305555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.305555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.621754 (E_RNA) where: Base-Base interactions energy: -419.140 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.004 local terms energy: -130.477778 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -46.828 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: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -609.134230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.134230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.273806 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -174.212 Base-Backbone interact. energy: 2.481 local terms energy: -165.120710 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -50.302 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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -599.806916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.806916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.823481 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -172.774 Base-Backbone interact. energy: -0.003 local terms energy: -159.119800 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -597.566012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.566012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006709 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -172.961 Base-Backbone interact. energy: -0.212 local terms energy: -153.638271 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -587.916419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.916419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976056 (E_RNA) where: Base-Base interactions energy: -432.090 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.158 local terms energy: -155.727625 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -581.542241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.542241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.144755 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.002 local terms energy: -154.080646 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -575.542949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.127408 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -160.088 Base-Backbone interact. energy: -0.000 local terms energy: -158.566417 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -51.743 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -569.369718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.369718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.764567 (E_RNA) where: Base-Base interactions energy: -415.437 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.241 local terms energy: -154.085745 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -556.267849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.267849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675619 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.001 local terms energy: -141.122321 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -551.619916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.619916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.192039 (E_RNA) where: Base-Base interactions energy: -418.198 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.123 local terms energy: -133.870591 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -46.435 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -518.927077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.927077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.470492 (E_RNA) where: Base-Base interactions energy: -392.056 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.000 local terms energy: -127.413637 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -45.662 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: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -603.083432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.083432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.245250 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -170.500 Base-Backbone interact. energy: -0.041 local terms energy: -162.181341 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -49.902 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -601.713864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742945 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.003 local terms energy: -159.720602 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -604.011545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.011545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.185767 (E_RNA) where: Base-Base interactions energy: -444.184 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.013 local terms energy: -159.988601 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -52.531 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: 412 Temperature: 1.050000 Total energy: -597.807622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.807622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.043144 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.043 local terms energy: -151.155479 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -572.990939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.990939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.148432 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.004 local terms energy: -149.320922 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -48.909 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -584.770364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.970028 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.001 local terms energy: -151.400499 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -579.089488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.089488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231610 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.002 local terms energy: -142.066949 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -569.244191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.244191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438334 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.011 local terms energy: -156.864541 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.678 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: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -535.930106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.930106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.719666 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.022 local terms energy: -132.583750 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -553.258423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773828 (E_RNA) where: Base-Base interactions energy: -409.547 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.003 local terms energy: -144.224061 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -608.561131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.561131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.827087 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.002 local terms energy: -168.090041 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -599.249384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.249384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.624943 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.001 local terms energy: -164.418377 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -599.331697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.331697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559638 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.003 local terms energy: -160.279559 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -50.541 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: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -593.685068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.685068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.828480 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.239 local terms energy: -157.149910 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -45.213 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -584.177809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523978 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.441 local terms energy: -149.384162 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -50.423 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -574.398683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.398683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.522230 (E_RNA) where: Base-Base interactions energy: -422.799 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.008 local terms energy: -151.714941 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -578.950030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.950030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.394376 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.498 local terms energy: -156.702000 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -549.047466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.047466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.352851 (E_RNA) where: Base-Base interactions energy: -414.485 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.001 local terms energy: -134.867511 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -47.336 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -531.865789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.248728 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -149.960 Base-Backbone interact. energy: -0.024 local terms energy: -138.156022 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -560.476028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.476028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.548579 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.003 local terms energy: -147.913484 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.676 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: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -611.951392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.951392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.081534 (E_RNA) where: Base-Base interactions energy: -446.187 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.000 local terms energy: -165.893689 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -606.447100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.447100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.606882 (E_RNA) where: Base-Base interactions energy: -446.030 where: short stacking energy: -172.397 Base-Backbone interact. energy: -0.000 local terms energy: -160.576317 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -52.935 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -594.599216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.599216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.096730 (E_RNA) where: Base-Base interactions energy: -432.668 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.001 local terms energy: -162.428086 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -594.479842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594681 (E_RNA) where: Base-Base interactions energy: -433.978 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.001 local terms energy: -160.615425 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -588.296579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.426825 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.001 local terms energy: -151.170014 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.891 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: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -584.557404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.557404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037100 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.001 local terms energy: -166.248718 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -575.143227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.143227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.354007 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.108 local terms energy: -150.757173 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -50.302 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: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -573.947344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.139932 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -163.163 Base-Backbone interact. energy: -0.003 local terms energy: -150.668878 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -550.512929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.512929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002133 (E_RNA) where: Base-Base interactions energy: -415.719 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.072 local terms energy: -135.210736 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -546.015152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.015152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.336217 (E_RNA) where: Base-Base interactions energy: -414.973 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.004 local terms energy: -131.359797 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -49.072 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -609.859451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.859451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.925311 (E_RNA) where: Base-Base interactions energy: -438.727 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.001 local terms energy: -171.197812 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -51.572 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: 415 Temperature: 0.950000 Total energy: -604.879217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.879217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.997776 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -176.695 Base-Backbone interact. energy: -0.041 local terms energy: -158.507110 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -598.864469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.970100 (E_RNA) where: Base-Base interactions energy: -432.805 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.001 local terms energy: -166.164446 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.171 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -589.894795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.894795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.355652 (E_RNA) where: Base-Base interactions energy: -441.348 where: short stacking energy: -174.597 Base-Backbone interact. energy: -0.008 local terms energy: -148.998943 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -589.453817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365395 (E_RNA) where: Base-Base interactions energy: -431.169 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.001 local terms energy: -159.195582 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -582.103208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.215297 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.002 local terms energy: -158.388652 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -585.862282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.862282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.123011 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.414 local terms energy: -160.403110 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -50.120 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: 415 Temperature: 1.250000 Total energy: -563.834856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.834856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.428328 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -162.409 Base-Backbone interact. energy: -0.002 local terms energy: -146.254032 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -562.278968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.278968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.520016 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.008 local terms energy: -145.267838 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -541.978382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.978382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.334794 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.002 local terms energy: -143.919226 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.023 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -621.429072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.429072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.711526 (E_RNA) where: Base-Base interactions energy: -449.353 where: short stacking energy: -177.913 Base-Backbone interact. energy: -0.241 local terms energy: -172.117667 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -607.860369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.860369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.976574 (E_RNA) where: Base-Base interactions energy: -439.019 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.002 local terms energy: -168.955057 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.475 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: 416 Temperature: 1.000000 Total energy: -594.006417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.006417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152440 (E_RNA) where: Base-Base interactions energy: -436.836 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.021 local terms energy: -157.295336 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -591.349443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.349443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.589201 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.002 local terms energy: -157.699584 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -48.910 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -582.928010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.928010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.778410 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.002 local terms energy: -156.321619 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -580.835772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.835772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987635 (E_RNA) where: Base-Base interactions energy: -423.027 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.012 local terms energy: -157.948085 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -574.829214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.829214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.919841 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.002 local terms energy: -148.349210 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -50.976 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: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -550.350352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.350352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.801380 (E_RNA) where: Base-Base interactions energy: -408.277 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.008 local terms energy: -142.515991 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -46.960 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: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -552.328294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.328294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.525020 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.001 local terms energy: -144.009522 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -50.138 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: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -542.353027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.807179 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.041 local terms energy: -141.549555 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -46.858 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: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -612.809796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.809796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.950793 (E_RNA) where: Base-Base interactions energy: -442.242 where: short stacking energy: -171.887 Base-Backbone interact. energy: 0.499 local terms energy: -171.207765 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -52.273 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -611.536668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.020406 (E_RNA) where: Base-Base interactions energy: -446.388 where: short stacking energy: -175.516 Base-Backbone interact. energy: -0.001 local terms energy: -165.631314 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -51.525 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -599.081864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.081864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.497271 (E_RNA) where: Base-Base interactions energy: -441.870 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.001 local terms energy: -158.225155 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -583.424763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.424763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.535574 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.042 local terms energy: -148.679049 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.111 (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: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -600.266335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.266335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.630124 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.289 local terms energy: -158.720317 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.377 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: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -579.279239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.577168 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.157 local terms energy: -151.691532 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -46.547 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: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -565.270880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684944 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -163.677 Base-Backbone interact. energy: -0.008 local terms energy: -143.850217 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -555.760049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.760049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.951293 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.014 local terms energy: -143.335098 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -527.368249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.368249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.569677 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.364 local terms energy: -134.720584 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -534.347951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.347951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.832802 (E_RNA) where: Base-Base interactions energy: -402.644 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.009 local terms energy: -132.179629 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -46.239 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: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -607.852301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.050852 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.001 local terms energy: -164.681561 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -52.474 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: 418 Temperature: 0.950000 Total energy: -603.505640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.869378 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.002 local terms energy: -161.195530 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.289 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -595.006167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.006167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.256478 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.003 local terms energy: -161.401619 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -49.892 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: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -596.868373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.868373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397714 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.000 local terms energy: -158.758242 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.782 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: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -587.537965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.537965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970859 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -160.061 Base-Backbone interact. energy: -0.003 local terms energy: -158.180043 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -50.849 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: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -584.374072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.374072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608394 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.001 local terms energy: -155.728524 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -49.356 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -566.583220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.583220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.782156 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.002 local terms energy: -148.624210 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -48.386 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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -567.089156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.293965 (E_RNA) where: Base-Base interactions energy: -412.043 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.002 local terms energy: -155.248432 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -540.787566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.787566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.615039 (E_RNA) where: Base-Base interactions energy: -406.862 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.001 local terms energy: -134.751958 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -513.682971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.682971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.323636 (E_RNA) where: Base-Base interactions energy: -384.451 where: short stacking energy: -146.354 Base-Backbone interact. energy: -0.140 local terms energy: -129.732789 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -45.218 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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -608.213846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.213846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.478914 (E_RNA) where: Base-Base interactions energy: -440.329 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.016 local terms energy: -168.133098 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -600.611163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.611163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.895376 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -174.870 Base-Backbone interact. energy: -0.078 local terms energy: -158.786606 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -596.064404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348062 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -170.531 Base-Backbone interact. energy: -0.005 local terms energy: -159.781349 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -584.936559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.936559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.994033 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.003 local terms energy: -160.112123 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -588.137184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.137184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265881 (E_RNA) where: Base-Base interactions energy: -427.500 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.001 local terms energy: -160.764463 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -581.639925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773488 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.002 local terms energy: -151.369935 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -559.331983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.331983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.613686 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -156.546 Base-Backbone interact. energy: 0.169 local terms energy: -141.591326 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.400 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: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -564.687167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.687167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.007691 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.006 local terms energy: -150.917691 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -557.432711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.432711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830085 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.001 local terms energy: -140.465715 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -46.431 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: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -539.724051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.724051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.159411 (E_RNA) where: Base-Base interactions energy: -406.416 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.009 local terms energy: -133.734315 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -45.596 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -609.539111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.897476 (E_RNA) where: Base-Base interactions energy: -445.736 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.000 local terms energy: -164.161529 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -600.292803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.292803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.482224 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.575 local terms energy: -159.425700 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -48.873 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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -595.471361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.896420 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.002 local terms energy: -158.129673 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -50.048 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: 420 Temperature: 1.050000 Total energy: -589.953078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.953078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100958 (E_RNA) where: Base-Base interactions energy: -432.108 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.001 local terms energy: -157.991659 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.781 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: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -580.932513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252583 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.000 local terms energy: -150.902018 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -581.794295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.794295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995014 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -172.407 Base-Backbone interact. energy: 0.354 local terms energy: -155.797426 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -563.590949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.590949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763472 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.005 local terms energy: -141.237081 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -560.436342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.436342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.060301 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.001 local terms energy: -141.502607 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -548.856103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.856103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.168272 (E_RNA) where: Base-Base interactions energy: -405.761 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.002 local terms energy: -143.405390 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -48.427 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: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -519.958601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.958601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.299870 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.022 local terms energy: -125.273894 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -42.104 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -606.593776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.593776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.746296 (E_RNA) where: Base-Base interactions energy: -446.009 where: short stacking energy: -173.292 Base-Backbone interact. energy: -0.001 local terms energy: -160.736228 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -51.134 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -602.785901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.785901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982674 (E_RNA) where: Base-Base interactions energy: -437.951 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.000 local terms energy: -165.030970 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -49.769 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -596.403809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466363 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.240 local terms energy: -161.124518 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -589.098983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247127 (E_RNA) where: Base-Base interactions energy: -442.809 where: short stacking energy: -168.356 Base-Backbone interact. energy: -0.045 local terms energy: -147.320445 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -581.609704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.609704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.779786 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.293 local terms energy: -155.081913 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -48.567 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -577.007380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.007380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.257483 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -163.130 Base-Backbone interact. energy: 0.312 local terms energy: -151.380056 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -48.319 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: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -573.185372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.539220 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.000 local terms energy: -154.553736 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.997 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: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -563.775961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.775961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.923378 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.006 local terms energy: -143.665510 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -49.943 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: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -560.323830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.323830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.763850 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.041 local terms energy: -145.339385 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -47.996 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -531.751672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.751672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.877571 (E_RNA) where: Base-Base interactions energy: -393.085 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.049 local terms energy: -138.744060 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -45.714 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -611.961649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.961649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.136006 (E_RNA) where: Base-Base interactions energy: -452.123 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.003 local terms energy: -160.010613 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -51.242 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -609.904843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.904843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.956477 (E_RNA) where: Base-Base interactions energy: -445.731 where: short stacking energy: -171.970 Base-Backbone interact. energy: -0.001 local terms energy: -164.224238 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -599.754192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.754192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.950189 (E_RNA) where: Base-Base interactions energy: -442.229 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.002 local terms energy: -158.488639 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -592.806701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.806701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.963091 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.002 local terms energy: -162.275806 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -591.461633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.461633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570779 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.001 local terms energy: -153.797068 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -47.172 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: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -587.604669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.604669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.910439 (E_RNA) where: Base-Base interactions energy: -426.103 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.002 local terms energy: -161.805897 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -574.007150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.007150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.522787 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.001 local terms energy: -145.119402 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -568.566937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.566937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.788481 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.002 local terms energy: -151.477626 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.222 (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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -550.161124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810288 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.011 local terms energy: -131.710034 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -551.431577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.946881 (E_RNA) where: Base-Base interactions energy: -402.818 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.005 local terms energy: -149.123942 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -614.684857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.684857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.848741 (E_RNA) where: Base-Base interactions energy: -445.777 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.123 local terms energy: -168.948882 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -51.302 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: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -595.627559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.064370 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -171.967 Base-Backbone interact. energy: -0.003 local terms energy: -159.352218 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -603.277471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.277471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592519 (E_RNA) where: Base-Base interactions energy: -437.871 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.122 local terms energy: -165.599187 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -591.840465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.976325 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -167.945 Base-Backbone interact. energy: -0.001 local terms energy: -156.152204 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -581.603387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.957092 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.005 local terms energy: -159.014736 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -578.299409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.299409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.831531 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.001 local terms energy: -157.997108 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -577.771504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.771504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.025757 (E_RNA) where: Base-Base interactions energy: -425.939 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.001 local terms energy: -152.086607 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -49.287 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: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -551.036913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.036913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333761 (E_RNA) where: Base-Base interactions energy: -414.213 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.001 local terms energy: -137.119211 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -48.132 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: 423 Temperature: 1.300000 Total energy: -560.174943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.174943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.402188 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.002 local terms energy: -138.659817 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -550.825179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.825179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.226272 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.004 local terms energy: -131.785335 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -47.564 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: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -613.033675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.033675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.145467 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -175.534 Base-Backbone interact. energy: -0.000 local terms energy: -167.451388 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -606.323289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.419603 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.001 local terms energy: -163.747927 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -53.450 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -588.686142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.301099 (E_RNA) where: Base-Base interactions energy: -429.742 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.292 local terms energy: -159.267006 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.305 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: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -585.455868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.455868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559136 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.001 local terms energy: -161.663889 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -579.896337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.896337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.305420 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.005 local terms energy: -149.219687 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -575.503835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.503835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.938405 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.041 local terms energy: -151.599565 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -554.202203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.202203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.452251 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.001 local terms energy: -139.508690 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -47.817 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: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -560.084349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568684 (E_RNA) where: Base-Base interactions energy: -411.791 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.001 local terms energy: -148.775883 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -45.220 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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -543.982867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.982867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.406345 (E_RNA) where: Base-Base interactions energy: -408.068 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.002 local terms energy: -136.336847 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -46.217 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -562.118988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.118988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.469273 (E_RNA) where: Base-Base interactions energy: -413.218 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.000 local terms energy: -149.250483 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -614.349522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.663579 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.001 local terms energy: -174.503848 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -603.203595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.538651 (E_RNA) where: Base-Base interactions energy: -434.149 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.280 local terms energy: -169.109614 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -47.709 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -599.631913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738221 (E_RNA) where: Base-Base interactions energy: -436.829 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.000 local terms energy: -163.188026 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -586.190721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.190721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237555 (E_RNA) where: Base-Base interactions energy: -441.789 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.002 local terms energy: -144.446415 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.315 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -585.707942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.707942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333040 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.001 local terms energy: -153.467840 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -565.670704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.670704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971440 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -159.780 Base-Backbone interact. energy: 1.559 local terms energy: -148.504667 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -48.764 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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -583.995315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.995315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306399 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.022 local terms energy: -153.030374 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -561.530433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.530433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773105 (E_RNA) where: Base-Base interactions energy: -411.238 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.001 local terms energy: -150.534809 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -543.866243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.261882 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.216 local terms energy: -137.048293 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -47.841 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: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -560.060484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.060484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.314122 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.002 local terms energy: -142.897631 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.904 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: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -609.261353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.261353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.409164 (E_RNA) where: Base-Base interactions energy: -443.649 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.002 local terms energy: -166.002607 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -599.510229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.510229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.596660 (E_RNA) where: Base-Base interactions energy: -442.895 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.001 local terms energy: -156.700699 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -51.639 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: 426 Temperature: 1.000000 Total energy: -597.434607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.704132 (E_RNA) where: Base-Base interactions energy: -433.935 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.001 local terms energy: -163.768918 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.732 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: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -596.720336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.720336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881335 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.000 local terms energy: -168.263106 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -580.815021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.815021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.150602 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.003 local terms energy: -151.616320 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -566.674640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.674640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.378294 (E_RNA) where: Base-Base interactions energy: -423.992 where: short stacking energy: -165.622 Base-Backbone interact. energy: -0.006 local terms energy: -143.380132 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -45.904 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: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -575.950088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.132933 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.009 local terms energy: -144.241146 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -568.850325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.850325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617320 (E_RNA) where: Base-Base interactions energy: -410.175 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.168 local terms energy: -159.274264 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -562.929843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.929843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695292 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.000 local terms energy: -152.650410 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -46.707 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: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -535.508034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.508034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.994548 (E_RNA) where: Base-Base interactions energy: -404.890 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.026 local terms energy: -131.078268 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -47.852 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: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -616.106551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.106551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.403617 (E_RNA) where: Base-Base interactions energy: -444.738 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.001 local terms energy: -171.664721 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -51.718 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -598.721259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.721259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.299966 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.003 local terms energy: -159.919265 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -598.143212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.143212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561175 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.001 local terms energy: -164.562343 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -50.157 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -592.630451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.630451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.749297 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.001 local terms energy: -159.649926 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -589.970038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.970038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.199598 (E_RNA) where: Base-Base interactions energy: -431.969 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.001 local terms energy: -158.229689 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.366 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: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -571.053947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.053947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.316135 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -166.103 Base-Backbone interact. energy: -0.003 local terms energy: -151.503712 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -48.124 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: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -564.292041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.413696 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.592 local terms energy: -153.000086 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -576.096300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.096300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315200 (E_RNA) where: Base-Base interactions energy: -428.298 where: short stacking energy: -164.127 Base-Backbone interact. energy: 0.686 local terms energy: -148.702782 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -566.381015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.381015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792964 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.211 local terms energy: -142.867522 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -48.015 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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -543.008204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.008204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.734052 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -156.265 Base-Backbone interact. energy: 0.330 local terms energy: -140.212732 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -600.511263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.511263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752838 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.002 local terms energy: -159.869731 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.391 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: 428 Temperature: 0.950000 Total energy: -602.500472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.500472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.532408 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -168.106 Base-Backbone interact. energy: 0.111 local terms energy: -163.352767 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -594.715669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.715669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.847172 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.008 local terms energy: -164.557504 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -592.351932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.613610 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.006 local terms energy: -152.737687 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -592.651338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015391 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.001 local terms energy: -160.874226 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.890 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -575.269395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.269395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.562006 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.002 local terms energy: -152.583980 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -556.966383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.966383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.315085 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.001 local terms energy: -137.740787 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -577.286413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.286413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.527504 (E_RNA) where: Base-Base interactions energy: -422.057 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.322 local terms energy: -155.149225 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -51.256 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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -546.793643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.793643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.943311 (E_RNA) where: Base-Base interactions energy: -413.433 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.225 local terms energy: -133.286119 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -563.111104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.111104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.550376 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.009 local terms energy: -144.424475 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -49.315 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -609.650448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.816533 (E_RNA) where: Base-Base interactions energy: -444.977 where: short stacking energy: -168.249 Base-Backbone interact. energy: 0.058 local terms energy: -164.898439 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -606.994762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.994762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.308254 (E_RNA) where: Base-Base interactions energy: -441.862 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.002 local terms energy: -165.444332 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -51.285 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: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -599.904758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.904758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085645 (E_RNA) where: Base-Base interactions energy: -436.678 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.122 local terms energy: -163.716215 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -587.152221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.152221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775311 (E_RNA) where: Base-Base interactions energy: -429.376 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.001 local terms energy: -160.111836 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -579.553883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.894794 (E_RNA) where: Base-Base interactions energy: -427.642 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.006 local terms energy: -152.246588 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -558.188089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.188089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.452114 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.002 local terms energy: -138.343721 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -568.951654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.288322 (E_RNA) where: Base-Base interactions energy: -418.202 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.281 local terms energy: -150.805317 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -562.459363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.459363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.102034 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.003 local terms energy: -152.907874 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -560.047368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.366445 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.001 local terms energy: -147.152891 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.464 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -555.562141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.970322 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.001 local terms energy: -138.402365 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -617.369508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.369508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.531734 (E_RNA) where: Base-Base interactions energy: -443.698 where: short stacking energy: -174.367 Base-Backbone interact. energy: -0.000 local terms energy: -173.833154 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -51.796 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -592.964877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.272453 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.001 local terms energy: -158.966808 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.987 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: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -594.733844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.733844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.111964 (E_RNA) where: Base-Base interactions energy: -445.210 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.047 local terms energy: -149.854941 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.713 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: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -588.462690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.462690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528320 (E_RNA) where: Base-Base interactions energy: -436.598 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.240 local terms energy: -151.690811 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -588.146730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.146730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.268674 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.023 local terms energy: -163.706720 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -568.489188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.744328 (E_RNA) where: Base-Base interactions energy: -421.574 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.035 local terms energy: -147.567514 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -564.064309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546265 (E_RNA) where: Base-Base interactions energy: -414.402 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.019 local terms energy: -150.124672 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -48.199 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -563.272252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.272252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.136805 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.001 local terms energy: -151.573187 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -568.847716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.847716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.069377 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -158.680 Base-Backbone interact. energy: -0.001 local terms energy: -144.264195 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.577 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: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -555.449152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.449152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.840750 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.532 local terms energy: -138.931925 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -47.590 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -610.362421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.362421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.625516 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -170.209 Base-Backbone interact. energy: -0.054 local terms energy: -171.278893 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -52.423 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -598.132331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.376764 (E_RNA) where: Base-Base interactions energy: -435.400 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.160 local terms energy: -162.817510 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -591.525253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.525253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.048227 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.013 local terms energy: -158.321583 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.013 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -601.181005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.181005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.337261 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.004 local terms energy: -167.920052 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -581.875358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.875358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.237156 (E_RNA) where: Base-Base interactions energy: -427.313 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.239 local terms energy: -155.153748 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -587.378284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.378284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.757426 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.002 local terms energy: -157.528898 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -21.916 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: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -569.657119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.657119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941058 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.158 local terms energy: -140.805211 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -47.260 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: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -570.903152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.903152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.064382 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.165 local terms energy: -148.693588 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -547.656055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.656055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.044063 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.007 local terms energy: -149.102195 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -49.466 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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -552.877321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.877321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.285437 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.043 local terms energy: -139.243377 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -611.620815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.620815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.869356 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.001 local terms energy: -166.058822 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -608.714880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.714880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918632 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.000 local terms energy: -169.066807 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -51.164 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -599.546703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.546703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768658 (E_RNA) where: Base-Base interactions energy: -435.229 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.043 local terms energy: -164.497279 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -600.683023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.683023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853333 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.000 local terms energy: -157.806251 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -581.751350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.751350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119700 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.011 local terms energy: -158.384673 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -579.158754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.158754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426466 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.000 local terms energy: -159.273918 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -573.315838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.315838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.583591 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -162.150 Base-Backbone interact. energy: 0.151 local terms energy: -151.847759 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -567.024986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.330672 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.004 local terms energy: -154.568688 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -552.322407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.322407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629045 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.003 local terms energy: -133.511807 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -47.683 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: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -552.189757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.189757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463921 (E_RNA) where: Base-Base interactions energy: -411.345 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.003 local terms energy: -141.116322 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -46.742 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: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -613.025304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.025304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.308512 (E_RNA) where: Base-Base interactions energy: -444.361 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.000 local terms energy: -168.946778 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -604.148243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353866 (E_RNA) where: Base-Base interactions energy: -444.049 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.002 local terms energy: -161.150850 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -598.658012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.658012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866432 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.001 local terms energy: -159.451696 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -596.273835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.273835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.713268 (E_RNA) where: Base-Base interactions energy: -439.561 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.008 local terms energy: -158.306112 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -585.941441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.941441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.281493 (E_RNA) where: Base-Base interactions energy: -428.473 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.045 local terms energy: -157.920920 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -590.237522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.237522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.432616 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -169.186 Base-Backbone interact. energy: -0.007 local terms energy: -152.061395 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -582.803664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.803664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.220309 (E_RNA) where: Base-Base interactions energy: -437.188 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.002 local terms energy: -146.030623 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -557.877011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.877011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991431 (E_RNA) where: Base-Base interactions energy: -417.804 where: short stacking energy: -160.443 Base-Backbone interact. energy: 0.044 local terms energy: -140.232183 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -49.340 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -559.249569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.249569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922311 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.001 local terms energy: -143.887144 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -50.265 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -563.341326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.341326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.722763 (E_RNA) where: Base-Base interactions energy: -411.057 where: short stacking energy: -161.025 Base-Backbone interact. energy: 0.211 local terms energy: -152.876582 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.378 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: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -610.209868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.209868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.614209 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -170.782 Base-Backbone interact. energy: -0.002 local terms energy: -168.683326 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -605.231117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.231117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.286175 (E_RNA) where: Base-Base interactions energy: -443.179 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.001 local terms energy: -163.502802 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -598.117077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.531325 (E_RNA) where: Base-Base interactions energy: -442.616 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.002 local terms energy: -155.913297 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -49.700 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -593.122821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.122821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.312890 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.032 local terms energy: -162.847071 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -585.609580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.609580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094003 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.001 local terms energy: -164.307875 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -572.765964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.765964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.512748 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.004 local terms energy: -151.913472 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -567.642407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.642407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.781195 (E_RNA) where: Base-Base interactions energy: -424.618 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.090 local terms energy: -143.536613 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -567.915591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.915591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.784482 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.075 local terms energy: -152.250968 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -556.173664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.462970 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.011 local terms energy: -150.377728 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.627 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: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -549.276193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.276193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.932584 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.003 local terms energy: -137.119684 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -48.133 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: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -614.363535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.363535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.433157 (E_RNA) where: Base-Base interactions energy: -449.770 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.002 local terms energy: -164.660398 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -602.942867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.942867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.042432 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.274 local terms energy: -158.810004 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -593.319771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.319771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.419420 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.002 local terms energy: -157.593632 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -592.930507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.930507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164534 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.002 local terms energy: -158.899394 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -576.457009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.457009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.777954 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.000 local terms energy: -159.493702 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -583.055488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.638836 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.001 local terms energy: -155.324243 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -570.822297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.822297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000774 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.011 local terms energy: -154.406699 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.607 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: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -565.504498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726268 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.164 local terms energy: -150.745365 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.886 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: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -560.311967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.931516 (E_RNA) where: Base-Base interactions energy: -412.369 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.006 local terms energy: -148.557169 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -557.640646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.640646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348901 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.017 local terms energy: -148.277624 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -621.144497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.144497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.358570 (E_RNA) where: Base-Base interactions energy: -448.847 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.001 local terms energy: -172.510313 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -52.516 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: 436 Temperature: 0.950000 Total energy: -606.490660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.490660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.772915 (E_RNA) where: Base-Base interactions energy: -441.458 where: short stacking energy: -176.499 Base-Backbone interact. energy: -0.001 local terms energy: -165.314311 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -596.817204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.931773 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.000 local terms energy: -158.078712 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -49.909 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: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -599.277629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.277629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.648554 (E_RNA) where: Base-Base interactions energy: -434.680 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.211 local terms energy: -164.757145 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -584.853056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.853056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.036956 (E_RNA) where: Base-Base interactions energy: -436.422 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.280 local terms energy: -148.335783 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -48.935 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: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -567.233137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.233137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.630171 (E_RNA) where: Base-Base interactions energy: -425.629 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.001 local terms energy: -142.000332 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -559.978333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312764 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -164.053 Base-Backbone interact. energy: -0.001 local terms energy: -140.613960 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -49.527 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: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -571.301081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.301081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573389 (E_RNA) where: Base-Base interactions energy: -417.173 where: short stacking energy: -156.140 Base-Backbone interact. energy: -0.000 local terms energy: -154.400523 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -548.036028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.036028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271151 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -150.239 Base-Backbone interact. energy: -0.123 local terms energy: -138.375026 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -538.071041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.071041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.430022 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.241 local terms energy: -144.964291 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.856 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: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -607.743572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.743572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.868088 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.002 local terms energy: -165.226498 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -602.093449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.093449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.289007 (E_RNA) where: Base-Base interactions energy: -439.064 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.035 local terms energy: -163.189830 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.700 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: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -592.885907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.885907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.977441 (E_RNA) where: Base-Base interactions energy: -432.211 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.000 local terms energy: -160.766636 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.887 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -590.919732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114563 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -164.405 Base-Backbone interact. energy: -0.002 local terms energy: -160.583587 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -582.310433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.310433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556002 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.001 local terms energy: -150.846212 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -579.943123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.943123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.052665 (E_RNA) where: Base-Base interactions energy: -428.801 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.010 local terms energy: -151.242145 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.163 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -561.014203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.014203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.256953 (E_RNA) where: Base-Base interactions energy: -423.353 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.007 local terms energy: -137.896643 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -48.105 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: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -556.764322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.764322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.599089 (E_RNA) where: Base-Base interactions energy: -415.387 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.006 local terms energy: -142.206385 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -563.132638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368173 (E_RNA) where: Base-Base interactions energy: -428.167 where: short stacking energy: -166.898 Base-Backbone interact. energy: 0.062 local terms energy: -135.262669 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.540 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: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -541.610554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.610554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.160266 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.009 local terms energy: -143.872827 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -47.527 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: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -607.601842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.601842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.729567 (E_RNA) where: Base-Base interactions energy: -439.604 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.000 local terms energy: -168.125024 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -51.434 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: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -604.875583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.875583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.974345 (E_RNA) where: Base-Base interactions energy: -444.322 where: short stacking energy: -176.802 Base-Backbone interact. energy: -0.004 local terms energy: -160.841742 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -590.322324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.322324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.571359 (E_RNA) where: Base-Base interactions energy: -423.419 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.156 local terms energy: -166.995743 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -595.519034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.987349 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.005 local terms energy: -169.251571 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -584.365003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.365003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538201 (E_RNA) where: Base-Base interactions energy: -425.034 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.004 local terms energy: -159.499481 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -576.693830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.693830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.962168 (E_RNA) where: Base-Base interactions energy: -419.931 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.002 local terms energy: -157.029456 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -561.761702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.761702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299895 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.006 local terms energy: -146.253919 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -564.332154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.619979 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.003 local terms energy: -155.877894 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -554.235699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.235699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.742798 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -155.379 Base-Backbone interact. energy: 1.113 local terms energy: -146.616840 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.278 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: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -546.684136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.684136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403814 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.011 local terms energy: -137.697211 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -48.758 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: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -619.580800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.580800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.753074 (E_RNA) where: Base-Base interactions energy: -446.186 where: short stacking energy: -174.255 Base-Backbone interact. energy: -0.123 local terms energy: -173.444219 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -51.702 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: 439 Temperature: 0.950000 Total energy: -596.114968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.114968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401564 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.001 local terms energy: -161.939026 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -586.262794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483408 (E_RNA) where: Base-Base interactions energy: -427.507 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.042 local terms energy: -158.934157 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -582.376766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575789 (E_RNA) where: Base-Base interactions energy: -426.246 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.168 local terms energy: -156.406875 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -578.846254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.846254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318373 (E_RNA) where: Base-Base interactions energy: -416.564 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.006 local terms energy: -163.221318 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -572.554715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879674 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.122 local terms energy: -137.399398 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -573.174052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.174052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605837 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.001 local terms energy: -159.090341 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.432 (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: 439 Temperature: 1.250000 Total energy: -568.147805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.147805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.232430 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.002 local terms energy: -146.131761 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.744 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: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -562.300844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.492821 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -161.180 Base-Backbone interact. energy: 0.343 local terms energy: -138.130967 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -548.326727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.326727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.806279 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.001 local terms energy: -140.425950 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -616.006197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.006197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.129176 (E_RNA) where: Base-Base interactions energy: -449.891 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.041 local terms energy: -166.197043 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -49.944 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: 440 Temperature: 0.950000 Total energy: -601.392458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.392458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515508 (E_RNA) where: Base-Base interactions energy: -445.769 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.003 local terms energy: -155.743426 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -596.307963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.307963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528042 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.005 local terms energy: -155.203771 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -51.688 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -592.616434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.616434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811937 (E_RNA) where: Base-Base interactions energy: -427.171 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.004 local terms energy: -165.812734 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -585.059281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.059281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.414741 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -174.813 Base-Backbone interact. energy: 0.150 local terms energy: -146.951610 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -563.557623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.776919 (E_RNA) where: Base-Base interactions energy: -417.712 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.003 local terms energy: -146.061558 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -567.542285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.542285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.119036 (E_RNA) where: Base-Base interactions energy: -429.470 where: short stacking energy: -168.968 Base-Backbone interact. energy: -0.001 local terms energy: -139.285865 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -570.939349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.939349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.150128 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.002 local terms energy: -151.016724 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -567.394427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524766 (E_RNA) where: Base-Base interactions energy: -421.045 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.005 local terms energy: -146.474530 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -542.590411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.590411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.070592 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -153.140 Base-Backbone interact. energy: -1.063 local terms energy: -142.869075 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -612.140008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.140008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.623567 (E_RNA) where: Base-Base interactions energy: -446.581 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.004 local terms energy: -166.038406 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -600.391936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.747208 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.361 local terms energy: -166.024373 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -51.168 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: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -592.553957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.708611 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.239 local terms energy: -158.493086 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -49.043 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: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.223048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.362216 (E_RNA) where: Base-Base interactions energy: -429.941 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.044 local terms energy: -153.377708 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -580.183330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.183330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438551 (E_RNA) where: Base-Base interactions energy: -431.850 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.125 local terms energy: -149.136099 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -573.952804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.952804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.111483 (E_RNA) where: Base-Base interactions energy: -419.403 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.001 local terms energy: -154.707495 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -48.814 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -560.914536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.914536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.501116 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.010 local terms energy: -142.061333 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -578.777705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.836742 (E_RNA) where: Base-Base interactions energy: -440.649 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.002 local terms energy: -138.185687 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -46.157 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: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -550.905749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.905749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839056 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.168 local terms energy: -136.811069 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -547.023578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.023578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.886662 (E_RNA) where: Base-Base interactions energy: -407.123 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.170 local terms energy: -140.593738 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -614.288409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.288409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.526268 (E_RNA) where: Base-Base interactions energy: -446.994 where: short stacking energy: -175.501 Base-Backbone interact. energy: -0.002 local terms energy: -167.530780 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.354 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: 442 Temperature: 0.950000 Total energy: -599.928073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.160528 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.003 local terms energy: -169.208806 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -612.453305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.453305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.566446 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.001 local terms energy: -167.127413 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.722 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: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -590.686908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.686908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238272 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.001 local terms energy: -155.498417 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -574.996494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.996494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.102972 (E_RNA) where: Base-Base interactions energy: -429.303 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.002 local terms energy: -145.797858 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -569.811479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.811479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189266 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -159.679 Base-Backbone interact. energy: -0.003 local terms energy: -154.570415 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -568.991600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.188938 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.001 local terms energy: -149.721983 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -556.797284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.006955 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.003 local terms energy: -145.117613 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -560.322187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.322187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.508164 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.010 local terms energy: -140.329637 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -48.374 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -563.262332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.262332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.654808 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.009 local terms energy: -149.091448 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -51.593 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: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -616.103641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.103641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.189128 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.003 local terms energy: -169.057076 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -51.187 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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -601.074072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.074072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.372398 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.041 local terms energy: -168.432373 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -591.161620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.161620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.322553 (E_RNA) where: Base-Base interactions energy: -436.110 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.001 local terms energy: -155.211547 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -580.552363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.168660 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.001 local terms energy: -158.825278 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -573.579138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.579138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737000 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.002 local terms energy: -147.642409 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -570.621539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.621539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876853 (E_RNA) where: Base-Base interactions energy: -428.752 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.042 local terms energy: -142.082610 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -557.738564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.738564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068011 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.004 local terms energy: -145.634631 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -564.424718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.424718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.942817 (E_RNA) where: Base-Base interactions energy: -417.227 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.007 local terms energy: -147.709007 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.478 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: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -568.405818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.405818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745135 (E_RNA) where: Base-Base interactions energy: -415.763 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.001 local terms energy: -152.982089 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -551.800180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.800180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.874965 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.000 local terms energy: -145.660873 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -47.315 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -606.054127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.054127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.126341 (E_RNA) where: Base-Base interactions energy: -440.095 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.001 local terms energy: -166.115749 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -605.973814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152371 (E_RNA) where: Base-Base interactions energy: -445.392 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.005 local terms energy: -160.755018 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -50.831 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: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -592.352598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.352598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715370 (E_RNA) where: Base-Base interactions energy: -430.346 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.972817 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -580.200179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.200179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.284759 (E_RNA) where: Base-Base interactions energy: -434.992 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.015 local terms energy: -145.278293 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -50.830 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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -573.921346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.921346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.246482 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.217 local terms energy: -146.142513 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -588.083888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.083888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.517805 (E_RNA) where: Base-Base interactions energy: -434.724 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.001 local terms energy: -153.792725 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -49.648 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: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -574.510848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.510848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.996006 (E_RNA) where: Base-Base interactions energy: -414.498 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.002 local terms energy: -160.496183 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.890 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -555.738047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.798836 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.005 local terms energy: -139.936730 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -44.002 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -549.198333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.198333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.493047 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.001 local terms energy: -136.502254 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -45.923 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: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -549.021807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.522124 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.004 local terms energy: -125.881687 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -608.683985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.683985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.962034 (E_RNA) where: Base-Base interactions energy: -449.334 where: short stacking energy: -176.313 Base-Backbone interact. energy: -0.001 local terms energy: -159.627200 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.898 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -610.561798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.561798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869797 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.041 local terms energy: -163.964267 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.442 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: 445 Temperature: 1.000000 Total energy: -600.531969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.634221 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.001 local terms energy: -161.025089 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -595.777647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.986665 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.060 local terms energy: -168.593037 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.695 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -578.748936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.748936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.878433 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.001 local terms energy: -149.651695 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -580.113934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.113934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.240138 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.000 local terms energy: -152.066060 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -48.466 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: 445 Temperature: 1.200000 Total energy: -563.366562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.595815 (E_RNA) where: Base-Base interactions energy: -416.151 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.001 local terms energy: -147.444611 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -559.152061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.152061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.436562 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.001 local terms energy: -133.696455 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -540.230845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.230845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660167 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.004 local terms energy: -140.423669 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -536.373509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.373509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.785780 (E_RNA) where: Base-Base interactions energy: -404.452 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.003 local terms energy: -132.330884 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -45.500 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -608.808546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.808546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.263864 (E_RNA) where: Base-Base interactions energy: -441.051 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.002 local terms energy: -168.246043 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -605.281812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.281812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.681558 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.000 local terms energy: -159.357211 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -598.475051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.475051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.318675 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -172.953 Base-Backbone interact. energy: -0.002 local terms energy: -162.684524 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -50.476 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: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -589.498507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.498507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.140982 (E_RNA) where: Base-Base interactions energy: -425.456 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -164.684737 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.964 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: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -582.567597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.567597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646730 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.001 local terms energy: -151.433466 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -579.723257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.723257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841961 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.003 local terms energy: -149.375776 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -573.479782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.479782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.737465 (E_RNA) where: Base-Base interactions energy: -428.497 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.009 local terms energy: -145.231615 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.733 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: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -568.746977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.164559 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.168 local terms energy: -147.641913 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -48.421 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: 446 Temperature: 1.300000 Total energy: -548.237115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.237115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.274307 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.002 local terms energy: -131.649328 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -48.816 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: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -554.187959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.383542 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.033 local terms energy: -132.409337 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -49.420 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: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -611.451917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.451917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.608782 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.000 local terms energy: -168.080489 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.954 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -606.785698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.785698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964315 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.001 local terms energy: -164.211216 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -52.090 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -596.330717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.538115 (E_RNA) where: Base-Base interactions energy: -433.071 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.127 local terms energy: -163.339880 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -51.353 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: 447 Temperature: 1.050000 Total energy: -587.123717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.123717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.428819 (E_RNA) where: Base-Base interactions energy: -432.367 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.001 local terms energy: -155.060336 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -572.578136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.088610 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.002 local terms energy: -142.909379 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -578.684836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.461971 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.002 local terms energy: -153.029893 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.795 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: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -574.963506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.963506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132976 (E_RNA) where: Base-Base interactions energy: -424.404 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.001 local terms energy: -150.728791 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.160 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -549.770418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.770418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.122798 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.001 local terms energy: -124.824715 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -47.868 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: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -559.657921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.657921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.897018 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -154.021 Base-Backbone interact. energy: -0.005 local terms energy: -149.639557 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.669 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: 447 Temperature: 1.350000 Total energy: -539.750788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.750788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.015487 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -157.803 Base-Backbone interact. energy: 0.533 local terms energy: -128.912619 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -614.979094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.979094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.078853 (E_RNA) where: Base-Base interactions energy: -449.750 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.075 local terms energy: -165.613178 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -603.432934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.432934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.117201 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.002 local terms energy: -169.001579 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -51.393 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -589.024189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.024189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.529167 (E_RNA) where: Base-Base interactions energy: -425.946 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.239 local terms energy: -163.344268 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -50.390 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -585.122766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270463 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.043 local terms energy: -152.837801 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.802 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -581.128911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.331987 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.020 local terms energy: -149.629851 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.238 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -573.821219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.821219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.264889 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.004 local terms energy: -156.820930 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -569.407881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.407881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.507232 (E_RNA) where: Base-Base interactions energy: -430.949 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.003 local terms energy: -140.035665 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -560.799993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377236 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -160.743 Base-Backbone interact. energy: -0.001 local terms energy: -150.584771 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -537.351473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.351473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.301027 (E_RNA) where: Base-Base interactions energy: -411.120 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.005 local terms energy: -127.176104 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -544.811039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.811039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.224562 (E_RNA) where: Base-Base interactions energy: -403.754 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.253 local terms energy: -141.218475 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -48.842 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -619.738383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.738383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.813573 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.000 local terms energy: -180.675864 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -595.805086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.805086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874667 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.001 local terms energy: -154.810839 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -590.033788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.478035 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.002 local terms energy: -156.732992 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -22.427 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: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -583.460273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637972 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.001 local terms energy: -155.636827 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -576.792437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920292 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.001 local terms energy: -145.775358 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -580.313273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.313273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.490381 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.000 local terms energy: -148.877095 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -555.434686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.434686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.168290 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.001 local terms energy: -154.718603 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -561.274959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.274959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637527 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.001 local terms energy: -144.803616 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -49.306 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -538.828272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.828272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.087981 (E_RNA) where: Base-Base interactions energy: -402.436 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.002 local terms energy: -136.649875 where: bonds (distance) C4'-P energy: -8.585 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -47.698 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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -539.664078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.664078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.960041 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.014 local terms energy: -139.249510 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -48.389 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: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -608.137459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.137459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.302056 (E_RNA) where: Base-Base interactions energy: -442.044 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.001 local terms energy: -166.257221 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -601.622591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.622591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.811621 (E_RNA) where: Base-Base interactions energy: -442.011 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.041 local terms energy: -159.853344 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -597.333356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.567881 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.002 local terms energy: -159.510123 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -51.183 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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -586.272408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.272408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.700603 (E_RNA) where: Base-Base interactions energy: -434.522 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.003 local terms energy: -152.175920 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -591.997898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.997898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.279829 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.043 local terms energy: -155.115740 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.521 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: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -575.246928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.246928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.325673 (E_RNA) where: Base-Base interactions energy: -431.905 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.001 local terms energy: -143.419875 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -560.113116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.113116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871306 (E_RNA) where: Base-Base interactions energy: -421.077 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.168 local terms energy: -141.442253 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -50.930 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -563.581389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.004939 (E_RNA) where: Base-Base interactions energy: -420.619 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.046 local terms energy: -143.339834 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -554.789341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.789341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.214450 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.007 local terms energy: -147.723943 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -47.442 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: 450 Temperature: 1.350000 Total energy: -537.128130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.128130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.314332 (E_RNA) where: Base-Base interactions energy: -415.575 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.015 local terms energy: -121.724211 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -45.640 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: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -614.512578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.512578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.569836 (E_RNA) where: Base-Base interactions energy: -446.840 where: short stacking energy: -173.278 Base-Backbone interact. energy: -0.286 local terms energy: -167.443574 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -51.694 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -601.796759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.796759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041366 (E_RNA) where: Base-Base interactions energy: -444.194 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.239 local terms energy: -157.608859 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -598.239984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.239984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.579786 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.001 local terms energy: -157.020179 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -589.835956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.070337 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.360 local terms energy: -159.984716 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -588.464302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.036986 (E_RNA) where: Base-Base interactions energy: -425.843 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.002 local terms energy: -163.191608 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -572.275636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.692991 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.001 local terms energy: -143.923748 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -558.750781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.750781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850425 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.003 local terms energy: -131.749098 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -555.276688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.276688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.443410 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.487 local terms energy: -141.632887 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -47.284 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: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -547.084313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.084313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.797461 (E_RNA) where: Base-Base interactions energy: -401.882 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.283 local terms energy: -145.632065 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -536.604482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.357511 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.005 local terms energy: -131.007786 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -45.706 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -614.840706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.840706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.951117 (E_RNA) where: Base-Base interactions energy: -453.241 where: short stacking energy: -179.595 Base-Backbone interact. energy: -0.002 local terms energy: -162.002609 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -600.676739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.676739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.931053 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.045 local terms energy: -162.872375 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -590.363473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.363473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509282 (E_RNA) where: Base-Base interactions energy: -436.948 where: short stacking energy: -166.766 Base-Backbone interact. energy: 1.456 local terms energy: -155.351706 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -588.952595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.952595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.140456 (E_RNA) where: Base-Base interactions energy: -438.277 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.014 local terms energy: -152.802109 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -587.319356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.319356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.057496 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -165.540 Base-Backbone interact. energy: -0.001 local terms energy: -163.340670 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -51.264 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: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -583.417969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.417969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.510294 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.000 local terms energy: -153.274107 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -562.958935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.958935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517451 (E_RNA) where: Base-Base interactions energy: -411.052 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.290 local terms energy: -152.752730 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -558.403191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979459 (E_RNA) where: Base-Base interactions energy: -406.760 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.041 local terms energy: -152.179413 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -528.836868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.836868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.242875 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.057 local terms energy: -126.775162 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -43.331 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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -544.754326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.754326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.079994 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.001 local terms energy: -129.748015 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -607.351472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.351472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.552612 (E_RNA) where: Base-Base interactions energy: -443.728 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.049 local terms energy: -163.775560 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -603.123897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.123897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.240054 (E_RNA) where: Base-Base interactions energy: -442.574 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.001 local terms energy: -160.664172 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -50.283 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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -598.008762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403880 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -162.646 Base-Backbone interact. energy: 1.298 local terms energy: -170.118354 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -590.709176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.883103 (E_RNA) where: Base-Base interactions energy: -431.473 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.007 local terms energy: -159.402713 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -53.124 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: 453 Temperature: 1.100000 Total energy: -575.123077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.316693 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.002 local terms energy: -146.833421 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -569.784902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.784902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.011252 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.001 local terms energy: -149.404849 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -572.003387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.003387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.613421 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.041 local terms energy: -150.307594 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -532.800109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.800109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.462709 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.215 local terms energy: -150.429184 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -564.286272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828613 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.002 local terms energy: -145.010165 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -47.456 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -544.715245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.715245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.322494 (E_RNA) where: Base-Base interactions energy: -398.431 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.001 local terms energy: -146.890855 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -604.858848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.858848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.422581 (E_RNA) where: Base-Base interactions energy: -443.762 where: short stacking energy: -175.525 Base-Backbone interact. energy: -0.001 local terms energy: -161.659588 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.866 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -599.304048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.304048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637209 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.300 local terms energy: -162.140600 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -595.396257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.396257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769267 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.943822 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.808 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: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -600.196479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.196479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.301497 (E_RNA) where: Base-Base interactions energy: -445.551 where: short stacking energy: -171.701 Base-Backbone interact. energy: -0.301 local terms energy: -154.622335 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -580.400117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.400117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.844806 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.004 local terms energy: -152.498131 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -580.782933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.782933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.107185 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.239 local terms energy: -155.065581 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -541.947859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.947859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.885588 (E_RNA) where: Base-Base interactions energy: -407.552 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.224 local terms energy: -135.398512 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -568.597534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.597534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942830 (E_RNA) where: Base-Base interactions energy: -413.122 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.003 local terms energy: -155.817861 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -50.169 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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -559.655662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.655662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.886285 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.000 local terms energy: -148.562504 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -552.944886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.944886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.328154 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -155.602 Base-Backbone interact. energy: -0.634 local terms energy: -139.822088 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -50.243 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -603.166437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.166437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.413812 (E_RNA) where: Base-Base interactions energy: -435.671 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.002 local terms energy: -167.741006 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -602.292812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.958812 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -176.062 Base-Backbone interact. energy: -0.001 local terms energy: -159.082811 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.120 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: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -608.571591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.571591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651094 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.000 local terms energy: -172.126967 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -49.481 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: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -587.799923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966164 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.002 local terms energy: -151.322233 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -582.730894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218652 (E_RNA) where: Base-Base interactions energy: -430.639 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.004 local terms energy: -152.575760 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -46.679 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: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -561.143919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.143919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.810705 (E_RNA) where: Base-Base interactions energy: -421.974 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.001 local terms energy: -139.835478 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -568.764121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.764121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297635 (E_RNA) where: Base-Base interactions energy: -418.915 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.009 local terms energy: -150.675647 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -561.254386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.669021 (E_RNA) where: Base-Base interactions energy: -421.757 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.001 local terms energy: -139.910981 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -549.480250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.480250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068530 (E_RNA) where: Base-Base interactions energy: -413.385 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.001 local terms energy: -136.682794 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -559.298204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.298204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.851933 (E_RNA) where: Base-Base interactions energy: -412.104 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.001 local terms energy: -147.747050 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -604.842428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.842428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.039884 (E_RNA) where: Base-Base interactions energy: -454.328 where: short stacking energy: -178.820 Base-Backbone interact. energy: -0.000 local terms energy: -150.711545 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -48.270 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: 456 Temperature: 0.950000 Total energy: -602.179033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.179033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271768 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.001 local terms energy: -161.435438 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -591.186946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.186946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.523030 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -172.309 Base-Backbone interact. energy: -0.001 local terms energy: -156.771424 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -595.282357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.282357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689750 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.004 local terms energy: -158.661545 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -587.558329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.558329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.870948 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.165 local terms energy: -160.333384 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -558.928585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.928585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.140708 (E_RNA) where: Base-Base interactions energy: -426.567 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.002 local terms energy: -133.447381 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -572.504635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.504635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.631723 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.011 local terms energy: -147.291351 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -546.613086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.613086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.009040 (E_RNA) where: Base-Base interactions energy: -404.568 where: short stacking energy: -153.251 Base-Backbone interact. energy: -0.004 local terms energy: -142.436572 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -47.344 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: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -553.490510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.490510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.199591 (E_RNA) where: Base-Base interactions energy: -411.149 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.003 local terms energy: -143.047746 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -48.193 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -553.164949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.164949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404325 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.406 local terms energy: -146.488433 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.601 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: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -621.625125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.625125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.697515 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -175.342 Base-Backbone interact. energy: -0.003 local terms energy: -174.657430 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -607.516070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.516070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.723201 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.001 local terms energy: -167.512085 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -51.737 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: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -602.630605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.630605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650528 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -169.852 Base-Backbone interact. energy: -0.047 local terms energy: -162.677959 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -596.866837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.866837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106924 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.012 local terms energy: -160.976719 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -587.418126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.418126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.439418 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.001 local terms energy: -161.872803 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -580.234505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.234505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.746182 (E_RNA) where: Base-Base interactions energy: -421.498 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.022 local terms energy: -159.225637 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -558.209202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.209202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.576041 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.002 local terms energy: -138.640602 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -571.326352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522775 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.001 local terms energy: -143.878331 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -50.901 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -557.475347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.475347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.223022 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.001 local terms energy: -132.046979 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -46.446 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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -552.311888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.311888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.709829 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.001 local terms energy: -133.472510 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -45.788 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: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -622.094114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.094114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.299956 (E_RNA) where: Base-Base interactions energy: -446.514 where: short stacking energy: -174.603 Base-Backbone interact. energy: -0.000 local terms energy: -175.785847 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -600.568962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674905 (E_RNA) where: Base-Base interactions energy: -445.645 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.003 local terms energy: -155.026877 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -51.330 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -597.505412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.505412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872874 (E_RNA) where: Base-Base interactions energy: -431.921 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.001 local terms energy: -165.951026 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -595.471323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.471323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640904 (E_RNA) where: Base-Base interactions energy: -438.181 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.284 local terms energy: -158.221094 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -583.460426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.460426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.522720 (E_RNA) where: Base-Base interactions energy: -434.466 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.001 local terms energy: -149.225256 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -570.402749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649958 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.001 local terms energy: -155.236513 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -566.381955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.381955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151275 (E_RNA) where: Base-Base interactions energy: -423.838 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.240 local terms energy: -143.072619 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -12.021 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.146 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -534.362213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.362213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.809930 (E_RNA) where: Base-Base interactions energy: -404.293 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.158 local terms energy: -130.772303 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -546.467757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.467757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625744 (E_RNA) where: Base-Base interactions energy: -406.759 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.001 local terms energy: -139.865561 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -558.970193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648652 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.001 local terms energy: -135.219826 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -615.831722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.831722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.968922 (E_RNA) where: Base-Base interactions energy: -445.367 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.000 local terms energy: -170.601340 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -607.419176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.419176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.468234 (E_RNA) where: Base-Base interactions energy: -446.624 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.000 local terms energy: -160.843626 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -598.283773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.283773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434301 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.046 local terms energy: -157.198086 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -53.065 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: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -598.505729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.505729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.849151 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.004 local terms energy: -161.746204 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -584.373206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524543 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.041 local terms energy: -155.381165 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -563.311085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.709989 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -159.525 Base-Backbone interact. energy: -0.144 local terms energy: -145.207880 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -46.105 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -586.778662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.778662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.159193 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.001 local terms energy: -158.960070 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -565.617316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.923233 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -162.297 Base-Backbone interact. energy: -0.001 local terms energy: -146.669436 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -522.603455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.603455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.289291 (E_RNA) where: Base-Base interactions energy: -390.536 where: short stacking energy: -149.157 Base-Backbone interact. energy: -0.002 local terms energy: -132.750838 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -546.126671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.684229 (E_RNA) where: Base-Base interactions energy: -410.020 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.005 local terms energy: -136.659753 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -49.412 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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -601.591517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.591517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.829753 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.457 local terms energy: -155.826306 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -613.588405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.588405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.901102 (E_RNA) where: Base-Base interactions energy: -443.290 where: short stacking energy: -173.935 Base-Backbone interact. energy: -0.001 local terms energy: -170.610567 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.493 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: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -594.739905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.739905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903269 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -171.091 Base-Backbone interact. energy: -0.043 local terms energy: -161.446020 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -595.553338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.553338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794236 (E_RNA) where: Base-Base interactions energy: -435.101 where: short stacking energy: -165.592 Base-Backbone interact. energy: 0.467 local terms energy: -161.159448 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.985 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -585.655532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.655532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.813508 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.006 local terms energy: -151.630268 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -47.134 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: 460 Temperature: 1.150000 Total energy: -571.319170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.319170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.914656 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.001 local terms energy: -152.100587 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -577.245353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.554675 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.002 local terms energy: -153.975658 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -572.378060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.378060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.569879 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.003 local terms energy: -151.043781 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.973 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -534.555195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.555195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.913382 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -145.740 Base-Backbone interact. energy: -0.006 local terms energy: -134.930577 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -530.246811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.246811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.669051 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.018 local terms energy: -125.609316 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -46.251 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -606.344942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.344942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.576459 (E_RNA) where: Base-Base interactions energy: -439.184 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.000 local terms energy: -167.391861 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -595.062893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.284817 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -165.857 Base-Backbone interact. energy: -0.001 local terms energy: -164.906745 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -598.724301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.932916 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.001 local terms energy: -162.595375 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -580.743400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047559 (E_RNA) where: Base-Base interactions energy: -431.934 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.003 local terms energy: -149.110529 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -46.645 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -585.601807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.601807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.706407 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.001 local terms energy: -151.634405 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -582.144832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.144832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295537 (E_RNA) where: Base-Base interactions energy: -431.570 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.003 local terms energy: -150.722673 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -579.354020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.659943 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.003 local terms energy: -152.423746 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -562.013879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.013879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.645882 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.281 local terms energy: -143.206698 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -549.736724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.892915 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.002 local terms energy: -129.057088 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -45.585 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: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -547.871583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.871583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094703 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.001 local terms energy: -131.318040 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -619.257172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.257172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.497290 (E_RNA) where: Base-Base interactions energy: -444.458 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.086 local terms energy: -174.953551 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -599.001626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.001626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724623 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.253 local terms energy: -164.167079 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -50.469 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -602.487279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.487279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.619954 (E_RNA) where: Base-Base interactions energy: -445.293 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.003 local terms energy: -157.324494 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.781 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -585.595287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657884 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.004 local terms energy: -153.193341 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -584.311075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.311075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.007364 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.010 local terms energy: -156.126962 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -583.286020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654222 (E_RNA) where: Base-Base interactions energy: -426.143 where: short stacking energy: -165.153 Base-Backbone interact. energy: -0.000 local terms energy: -157.510875 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -566.410762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.410762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.745592 (E_RNA) where: Base-Base interactions energy: -423.621 where: short stacking energy: -163.827 Base-Backbone interact. energy: 0.693 local terms energy: -143.818221 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -51.936 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -564.765560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.765560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403776 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.004 local terms energy: -135.646549 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -557.525846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.525846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438409 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -153.162 Base-Backbone interact. energy: -0.216 local terms energy: -155.197593 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -539.603769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.603769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.912643 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.006 local terms energy: -125.315875 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -47.504 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -610.517539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.517539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.578149 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.001 local terms energy: -167.073766 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -604.387511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.387511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.482148 (E_RNA) where: Base-Base interactions energy: -444.587 where: short stacking energy: -175.524 Base-Backbone interact. energy: -0.001 local terms energy: -159.893993 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -603.065708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.065708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218932 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.002 local terms energy: -167.910589 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -597.114199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.114199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.366394 (E_RNA) where: Base-Base interactions energy: -430.652 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.001 local terms energy: -166.713933 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -50.578 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -581.735954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.154192 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.003 local terms energy: -161.174454 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -49.817 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: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -582.813519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.813519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.338354 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -164.753 Base-Backbone interact. energy: -0.000 local terms energy: -154.045329 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -573.854519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.854519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349715 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.002 local terms energy: -155.246916 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -49.222 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: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -572.513260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.513260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706749 (E_RNA) where: Base-Base interactions energy: -424.593 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.214 local terms energy: -147.899212 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -550.229066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.229066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.097749 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.004 local terms energy: -140.025805 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -536.914052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.914052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.278355 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.004 local terms energy: -133.229191 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -43.605 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: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -614.320098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.320098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.378545 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.280 local terms energy: -174.629049 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -608.846210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.846210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.930043 (E_RNA) where: Base-Base interactions energy: -438.631 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.157 local terms energy: -170.142755 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -604.317688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.317688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.443549 (E_RNA) where: Base-Base interactions energy: -436.862 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.001 local terms energy: -167.580686 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -594.246599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387159 (E_RNA) where: Base-Base interactions energy: -438.266 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.001 local terms energy: -156.328288 where: bonds (distance) C4'-P energy: -28.349 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -590.869457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.869457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.073401 (E_RNA) where: Base-Base interactions energy: -423.309 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.001 local terms energy: -167.762852 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -580.783214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.187107 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.001 local terms energy: -154.507350 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.176 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: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -569.393498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.393498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.604341 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.002 local terms energy: -153.163482 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -50.287 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: 464 Temperature: 1.250000 Total energy: -564.308211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.308211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550389 (E_RNA) where: Base-Base interactions energy: -419.605 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.002 local terms energy: -144.943117 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -50.575 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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -544.712975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.712975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046372 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.003 local terms energy: -145.789578 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -545.130965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.130965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.458530 (E_RNA) where: Base-Base interactions energy: -412.273 where: short stacking energy: -153.757 Base-Backbone interact. energy: -0.001 local terms energy: -133.184425 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -46.810 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: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -611.322814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.322814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.511279 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.001 local terms energy: -173.078574 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -607.794647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.794647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.851312 (E_RNA) where: Base-Base interactions energy: -439.928 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.006 local terms energy: -167.916899 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -598.833501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.833501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.073183 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.002 local terms energy: -160.170205 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -48.982 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: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -592.275528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.275528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659624 (E_RNA) where: Base-Base interactions energy: -433.531 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.004 local terms energy: -159.275962 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -587.283894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542856 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.001 local terms energy: -155.940160 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.127 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: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -574.366135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.366135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.770809 (E_RNA) where: Base-Base interactions energy: -422.107 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.003 local terms energy: -152.660877 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -574.365880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.365880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.742069 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.000 local terms energy: -158.011869 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -564.547158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.547158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.755597 (E_RNA) where: Base-Base interactions energy: -417.083 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.001 local terms energy: -147.671091 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -50.335 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: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -552.878998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.878998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.584651 (E_RNA) where: Base-Base interactions energy: -405.983 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.001 local terms energy: -147.599827 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -539.955585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.955585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.704712 (E_RNA) where: Base-Base interactions energy: -403.489 where: short stacking energy: -153.722 Base-Backbone interact. energy: 0.626 local terms energy: -137.841192 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -45.765 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -611.610825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.610825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.858379 (E_RNA) where: Base-Base interactions energy: -446.568 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.123 local terms energy: -165.167009 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -49.667 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -600.501983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.501983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.827590 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -169.895 Base-Backbone interact. energy: -0.000 local terms energy: -162.013381 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -51.945 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: 1 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -596.752628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.181871 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.000 local terms energy: -162.642512 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -583.230494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.595717 (E_RNA) where: Base-Base interactions energy: -422.291 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.618 local terms energy: -160.686706 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -581.840395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.840395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293128 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.032 local terms energy: -150.672372 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -584.088283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.158177 (E_RNA) where: Base-Base interactions energy: -423.972 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.001 local terms energy: -160.184595 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.521 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: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -563.111563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.111563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.330080 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.002 local terms energy: -141.206989 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -547.589782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.589782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272295 (E_RNA) where: Base-Base interactions energy: -408.374 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.004 local terms energy: -139.894952 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -46.130 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: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -552.724531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.724531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972276 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -154.630 Base-Backbone interact. energy: -0.046 local terms energy: -142.315671 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -49.849 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -553.830663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.830663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322201 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -154.765 Base-Backbone interact. energy: 0.292 local terms energy: -148.439638 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.130 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: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -614.888973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.888973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.027897 (E_RNA) where: Base-Base interactions energy: -446.054 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.334 local terms energy: -168.639517 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -602.304384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.304384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.577444 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.001 local terms energy: -170.341427 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -598.205262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258722 (E_RNA) where: Base-Base interactions energy: -443.777 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.003 local terms energy: -155.061416 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -587.683612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850807 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -168.821 Base-Backbone interact. energy: -0.050 local terms energy: -151.521112 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -576.638876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086597 (E_RNA) where: Base-Base interactions energy: -421.905 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.008 local terms energy: -155.173678 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -47.575 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: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -570.938965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295346 (E_RNA) where: Base-Base interactions energy: -420.077 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.001 local terms energy: -151.217762 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -49.937 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: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -573.113773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.113773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590800 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.007 local terms energy: -147.825735 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -47.832 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: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -553.175128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.415604 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.003 local terms energy: -129.035738 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -549.997841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.997841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282760 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.004 local terms energy: -137.972599 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -561.640245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.640245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901236 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -155.395 Base-Backbone interact. energy: -0.002 local terms energy: -142.684914 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -48.929 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: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -606.907379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.907379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.009456 (E_RNA) where: Base-Base interactions energy: -444.673 where: short stacking energy: -174.744 Base-Backbone interact. energy: -0.004 local terms energy: -162.359370 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -612.500029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.500029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.837505 (E_RNA) where: Base-Base interactions energy: -443.779 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.001 local terms energy: -169.057305 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -51.971 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -590.917832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.917832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974902 (E_RNA) where: Base-Base interactions energy: -428.776 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.007 local terms energy: -163.181416 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -588.667901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.667901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089786 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.001 local terms energy: -149.361773 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.898 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: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -582.844865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915620 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.127 local terms energy: -144.616970 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -570.226412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651938 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.100 local terms energy: -144.785934 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -571.393252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.393252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.578534 (E_RNA) where: Base-Base interactions energy: -421.021 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.001 local terms energy: -150.555889 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -546.936147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.936147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.712069 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.024 local terms energy: -147.514135 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -46.975 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: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -559.432063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741521 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -159.127 Base-Backbone interact. energy: 1.627 local terms energy: -146.449364 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -51.190 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: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -566.950485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.950485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068937 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -158.914 Base-Backbone interact. energy: -0.589 local terms energy: -149.119413 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.169 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: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -608.542622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.542622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.687346 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.001 local terms energy: -166.716373 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -48.777 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -601.561751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803943 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.001 local terms energy: -170.396336 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -30.222 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.242 (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: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -596.510257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791399 (E_RNA) where: Base-Base interactions energy: -439.068 where: short stacking energy: -169.974 Base-Backbone interact. energy: 0.198 local terms energy: -157.920602 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -51.794 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: 469 Temperature: 1.050000 Total energy: -574.599846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.793337 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.292 local terms energy: -150.402413 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -580.156725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.156725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500103 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.003 local terms energy: -143.986640 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.323 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: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -584.884020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.884020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344276 (E_RNA) where: Base-Base interactions energy: -427.689 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.126 local terms energy: -157.530080 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -568.157322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.713730 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.001 local terms energy: -148.363322 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -567.989542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.742021 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -163.144 Base-Backbone interact. energy: 0.848 local terms energy: -148.915083 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -547.671482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.433326 (E_RNA) where: Base-Base interactions energy: -409.910 where: short stacking energy: -150.863 Base-Backbone interact. energy: -0.577 local terms energy: -137.946817 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -547.814782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.814782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.255671 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.001 local terms energy: -131.981424 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -604.885950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.885950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.282928 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.003 local terms energy: -167.079862 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -599.360854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.360854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822521 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.003 local terms energy: -171.076660 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -50.868 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: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -579.844604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.146325 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.010 local terms energy: -150.484649 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -46.427 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: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -581.831388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.831388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.094007 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.078 local terms energy: -143.879420 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.407 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: 470 Temperature: 1.100000 Total energy: -585.422038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.422038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672556 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.001 local terms energy: -158.036229 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -572.404592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873935 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.002 local terms energy: -143.359156 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -563.942902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.988439 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.001 local terms energy: -154.624533 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -45.542 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: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -574.637714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.637714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.848471 (E_RNA) where: Base-Base interactions energy: -430.765 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.001 local terms energy: -144.082160 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -567.682729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966807 (E_RNA) where: Base-Base interactions energy: -422.834 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.002 local terms energy: -145.131222 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.462 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -544.271706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.271706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.675018 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.009 local terms energy: -133.773657 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -47.893 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -619.140651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.140651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.297659 (E_RNA) where: Base-Base interactions energy: -448.800 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.123 local terms energy: -170.374167 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -51.456 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -599.879922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.879922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.220784 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.001 local terms energy: -162.975449 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.162 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: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -588.174809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.174809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.438495 (E_RNA) where: Base-Base interactions energy: -439.619 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.001 local terms energy: -148.818362 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -594.489385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.489385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.958198 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -174.052 Base-Backbone interact. energy: -0.001 local terms energy: -152.491185 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -50.715 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: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -574.355177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.355177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.931509 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.588 local terms energy: -157.002889 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -574.418441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.418441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.506743 (E_RNA) where: Base-Base interactions energy: -421.467 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.043 local terms energy: -152.997043 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -560.497495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.497495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865202 (E_RNA) where: Base-Base interactions energy: -407.160 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.017 local terms energy: -153.688556 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -50.147 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -561.905375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.905375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.189273 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.020 local terms energy: -142.500766 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -49.282 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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -565.557284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.361038 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.001 local terms energy: -140.865835 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -549.050974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.476929 (E_RNA) where: Base-Base interactions energy: -407.145 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.003 local terms energy: -142.329788 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -613.718969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.718969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.800388 (E_RNA) where: Base-Base interactions energy: -447.641 where: short stacking energy: -170.726 Base-Backbone interact. energy: -0.000 local terms energy: -166.158603 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -603.147994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.147994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219207 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.003 local terms energy: -161.029932 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.925 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -593.977298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.977298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.135466 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.001 local terms energy: -159.197569 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.524 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: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -576.796940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478097 (E_RNA) where: Base-Base interactions energy: -423.351 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.260 local terms energy: -153.866950 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.316 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -571.164315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.164315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.681657 (E_RNA) where: Base-Base interactions energy: -410.970 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.010 local terms energy: -160.701543 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -51.014 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: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -565.288315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.288315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.091063 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.157 local terms energy: -143.496918 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -571.940913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.940913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.567173 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.003 local terms energy: -144.745459 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -548.131907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.131907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.441915 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.174 local terms energy: -131.286491 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -556.852034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.852034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.490306 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.022 local terms energy: -142.967490 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -554.764426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.764426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.057970 (E_RNA) where: Base-Base interactions energy: -420.230 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.002 local terms energy: -134.825963 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -617.805870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.805870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.023558 (E_RNA) where: Base-Base interactions energy: -449.939 where: short stacking energy: -176.108 Base-Backbone interact. energy: -0.000 local terms energy: -168.634532 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -599.479126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655561 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.002 local terms energy: -163.222271 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -51.847 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -601.250658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.941103 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.001 local terms energy: -168.450444 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -584.783163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.783163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256805 (E_RNA) where: Base-Base interactions energy: -435.108 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.001 local terms energy: -150.147376 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -580.306109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.429130 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.015 local terms energy: -153.718939 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -46.572 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: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -573.005457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163896 (E_RNA) where: Base-Base interactions energy: -421.598 where: short stacking energy: -159.305 Base-Backbone interact. energy: -0.007 local terms energy: -151.559286 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -572.370096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.370096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.835298 (E_RNA) where: Base-Base interactions energy: -419.947 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.281 local terms energy: -152.607244 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -556.083874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.083874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387277 (E_RNA) where: Base-Base interactions energy: -408.910 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.005 local terms energy: -147.472508 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -45.755 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -554.940324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.940324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054512 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.002 local terms energy: -136.704057 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -46.810 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -543.550700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.550700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.540972 (E_RNA) where: Base-Base interactions energy: -403.264 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.027 local terms energy: -141.249260 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -609.741175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.741175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.908040 (E_RNA) where: Base-Base interactions energy: -444.326 where: short stacking energy: -169.816 Base-Backbone interact. energy: 0.019 local terms energy: -165.600528 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -605.435789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.435789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817141 (E_RNA) where: Base-Base interactions energy: -445.170 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.041 local terms energy: -160.606009 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -597.446818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.446818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619788 (E_RNA) where: Base-Base interactions energy: -430.790 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.001 local terms energy: -166.828952 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -587.981587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.058415 (E_RNA) where: Base-Base interactions energy: -430.207 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.001 local terms energy: -157.850288 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -577.250950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.575400 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.011 local terms energy: -153.313097 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -47.700 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: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -568.949916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.014646 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.001 local terms energy: -151.637816 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.065 (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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -551.946482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.992503 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.163 local terms energy: -135.540410 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -44.033 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: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -555.578307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.578307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746722 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -160.488 Base-Backbone interact. energy: -0.001 local terms energy: -142.222857 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -567.287372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.287372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632424 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.002 local terms energy: -150.551416 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -49.752 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: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -550.591233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.591233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.395961 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.584 local terms energy: -141.336983 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -48.502 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -605.208120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.208120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.518802 (E_RNA) where: Base-Base interactions energy: -440.868 where: short stacking energy: -171.757 Base-Backbone interact. energy: -0.000 local terms energy: -164.939089 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -604.898935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.898935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.034303 (E_RNA) where: Base-Base interactions energy: -441.231 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.001 local terms energy: -163.801654 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -50.298 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: 475 Temperature: 1.000000 Total energy: -597.453804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.453804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.453827 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -170.342 Base-Backbone interact. energy: -0.047 local terms energy: -159.371682 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -595.780496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.017064 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.002 local terms energy: -157.882058 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.655 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: 475 Temperature: 1.100000 Total energy: -584.787453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.787453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218084 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.011 local terms energy: -159.341999 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -49.246 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: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -541.924015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.924015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415685 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -152.156 Base-Backbone interact. energy: -0.024 local terms energy: -139.880137 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -547.345449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.954866 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -150.697 Base-Backbone interact. energy: 0.493 local terms energy: -150.538370 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -565.975961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.975961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.062274 (E_RNA) where: Base-Base interactions energy: -430.365 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.001 local terms energy: -135.697014 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -561.264390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674358 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.008 local terms energy: -151.965741 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -48.455 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -559.466587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.466587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.736660 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.001 local terms energy: -141.571239 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -608.410067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.588038 (E_RNA) where: Base-Base interactions energy: -443.555 where: short stacking energy: -174.808 Base-Backbone interact. energy: -0.000 local terms energy: -165.033216 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -606.275420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.275420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.537644 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.044 local terms energy: -167.971142 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -580.276776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.492514 (E_RNA) where: Base-Base interactions energy: -431.002 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.023 local terms energy: -149.466851 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.097 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: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -577.502059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.502059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.714422 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.005 local terms energy: -144.552024 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -587.075298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.075298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304761 (E_RNA) where: Base-Base interactions energy: -432.551 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.015 local terms energy: -154.738290 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -556.423786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.423786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.641673 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.178 local terms energy: -141.407651 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -45.567 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: 476 Temperature: 1.200000 Total energy: -570.855313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.855313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.203008 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.002 local terms energy: -149.426232 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -50.645 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: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -558.317724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.317724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.863672 (E_RNA) where: Base-Base interactions energy: -415.679 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.217 local terms energy: -142.967805 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -49.386 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: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -563.079424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.079424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485983 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -159.991 Base-Backbone interact. energy: -0.216 local terms energy: -139.647198 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -48.615 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: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -544.305739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.305739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.565249 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.008 local terms energy: -145.196924 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -47.724 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -614.383263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.383263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.689641 (E_RNA) where: Base-Base interactions energy: -444.658 where: short stacking energy: -171.891 Base-Backbone interact. energy: -0.000 local terms energy: -170.030928 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -50.430 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: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -589.002830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.002830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.264344 (E_RNA) where: Base-Base interactions energy: -434.875 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.051 local terms energy: -154.338608 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -600.253767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483942 (E_RNA) where: Base-Base interactions energy: -434.353 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.589 local terms energy: -166.679160 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -600.173594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419778 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.001 local terms energy: -164.775232 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -579.842522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226848 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.005 local terms energy: -158.768375 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -579.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318521 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.004 local terms energy: -163.292841 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -48.276 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: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -550.531923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.023483 (E_RNA) where: Base-Base interactions energy: -409.599 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.038 local terms energy: -141.386524 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -560.741006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.741006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.168938 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.001 local terms energy: -145.099613 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -548.500558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.500558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.847195 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -156.098 Base-Backbone interact. energy: -0.085 local terms energy: -138.730683 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -48.338 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: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -544.639947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.639947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260058 (E_RNA) where: Base-Base interactions energy: -406.980 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.164 local terms energy: -138.116807 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -50.030 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: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -616.545527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.545527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.910431 (E_RNA) where: Base-Base interactions energy: -442.540 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.017 local terms energy: -174.354050 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -593.639457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.639457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152487 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.006 local terms energy: -162.836559 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -601.339776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.339776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685966 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.003 local terms energy: -168.984246 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -51.682 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: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -584.088157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.088157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.393979 (E_RNA) where: Base-Base interactions energy: -434.793 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.025 local terms energy: -150.487636 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.306 (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: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -579.236924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.236924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.547417 (E_RNA) where: Base-Base interactions energy: -431.265 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.044 local terms energy: -148.238496 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -48.727 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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -566.542365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.752667 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.290 local terms energy: -144.492530 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -569.548308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.028628 (E_RNA) where: Base-Base interactions energy: -420.609 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.060 local terms energy: -149.359586 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -567.373180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.373180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.639063 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.001 local terms energy: -152.528155 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.834 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -554.480272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.480272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.095753 (E_RNA) where: Base-Base interactions energy: -419.905 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.003 local terms energy: -140.123693 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.936 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -552.216128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.216128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404021 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -159.974 Base-Backbone interact. energy: 0.647 local terms energy: -138.952697 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -50.213 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: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -607.356543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.356543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.404770 (E_RNA) where: Base-Base interactions energy: -438.842 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.003 local terms energy: -168.559822 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -610.086639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.086639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.192510 (E_RNA) where: Base-Base interactions energy: -446.738 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.001 local terms energy: -163.453085 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -590.700633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.862516 (E_RNA) where: Base-Base interactions energy: -436.214 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.018 local terms energy: -154.630466 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -47.207 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: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -584.051010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.051010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218285 (E_RNA) where: Base-Base interactions energy: -434.843 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.001 local terms energy: -149.374562 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -583.517226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.517226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.281993 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.001 local terms energy: -155.960662 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -583.547658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.714462 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.001 local terms energy: -156.128564 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -567.595943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.595943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.694063 (E_RNA) where: Base-Base interactions energy: -409.374 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.319581 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -568.276250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.276250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440300 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.003 local terms energy: -156.086024 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -549.245457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.245457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629900 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.001 local terms energy: -142.729101 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -541.694509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.694509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829053 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -150.858 Base-Backbone interact. energy: -0.004 local terms energy: -139.976710 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -46.042 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -617.262007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.262007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.337233 (E_RNA) where: Base-Base interactions energy: -449.498 where: short stacking energy: -175.091 Base-Backbone interact. energy: -0.000 local terms energy: -167.838569 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.832 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: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -599.766041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.766041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.193448 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -167.648 Base-Backbone interact. energy: -0.002 local terms energy: -163.225899 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -596.482533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.482533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.714324 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -169.716 Base-Backbone interact. energy: -0.001 local terms energy: -164.196647 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -582.936763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.936763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.323092 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.001 local terms energy: -155.913868 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -576.441421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.565658 (E_RNA) where: Base-Base interactions energy: -428.112 where: short stacking energy: -159.192 Base-Backbone interact. energy: 0.609 local terms energy: -149.379854 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -582.147819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.147819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.255396 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.003 local terms energy: -149.687321 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -567.071070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.787845 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.006 local terms energy: -152.379852 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -569.568847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.850898 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.379 local terms energy: -158.506626 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -49.678 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: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -550.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.438717 (E_RNA) where: Base-Base interactions energy: -403.310 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.001 local terms energy: -149.884546 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -551.557095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.557095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.909642 (E_RNA) where: Base-Base interactions energy: -425.110 where: short stacking energy: -160.487 Base-Backbone interact. energy: -0.127 local terms energy: -126.672624 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.349 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: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -608.616340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.616340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829474 (E_RNA) where: Base-Base interactions energy: -445.466 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.122 local terms energy: -163.241058 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -604.275822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.275822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.416472 (E_RNA) where: Base-Base interactions energy: -444.803 where: short stacking energy: -175.282 Base-Backbone interact. energy: -0.041 local terms energy: -159.572271 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.655 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -596.359258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.642934 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.001 local terms energy: -161.708392 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -600.144583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.144583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.654015 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.327 local terms energy: -167.705745 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -573.192709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.192709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.370982 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.058 local terms energy: -147.047432 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -47.194 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: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -571.491427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.805645 (E_RNA) where: Base-Base interactions energy: -418.946 where: short stacking energy: -164.185 Base-Backbone interact. energy: -0.000 local terms energy: -152.859470 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -48.692 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: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -563.941965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.941965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149430 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.009 local terms energy: -146.034415 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -566.108758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.108758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.855877 (E_RNA) where: Base-Base interactions energy: -419.723 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.014 local terms energy: -147.118629 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.748 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: 481 Temperature: 1.300000 Total energy: -545.748553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.275372 (E_RNA) where: Base-Base interactions energy: -406.122 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.005 local terms energy: -140.148515 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -47.105 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: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -541.153997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.762105 (E_RNA) where: Base-Base interactions energy: -409.903 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.036 local terms energy: -131.822954 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -45.570 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: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -600.422664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.422664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790490 (E_RNA) where: Base-Base interactions energy: -444.451 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.003 local terms energy: -156.378874 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -607.250928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.439599 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.134 local terms energy: -171.665010 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -51.693 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -595.631761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.631761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.900820 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.003 local terms energy: -160.215047 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -50.248 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: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -595.411550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.411550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.594932 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.025 local terms energy: -154.907627 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -581.182223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.289061 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.574 local terms energy: -157.783625 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -582.656063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.656063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961133 (E_RNA) where: Base-Base interactions energy: -426.404 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.001 local terms energy: -156.556633 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.870 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: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -568.145008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.145008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.476795 (E_RNA) where: Base-Base interactions energy: -427.442 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.002 local terms energy: -141.033322 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -559.825174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.825174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506830 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.830 local terms energy: -155.095486 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -560.572911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.572911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.867833 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.002 local terms energy: -140.420740 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -44.578 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: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -548.727389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.727389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100537 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.015 local terms energy: -140.789693 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -46.946 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: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -610.361896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.361896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.724244 (E_RNA) where: Base-Base interactions energy: -445.391 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.001 local terms energy: -165.332442 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -619.408587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.408587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.686058 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -173.202 Base-Backbone interact. energy: -0.001 local terms energy: -174.490564 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -599.508116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723307 (E_RNA) where: Base-Base interactions energy: -433.993 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.006 local terms energy: -165.724944 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -51.186 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: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -585.955935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.955935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.369060 (E_RNA) where: Base-Base interactions energy: -425.845 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.009 local terms energy: -160.514936 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -49.747 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: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -582.544765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.804184 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.001 local terms energy: -153.072942 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.244 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: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -571.216488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.216488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.699469 (E_RNA) where: Base-Base interactions energy: -413.091 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.000 local terms energy: -158.608666 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -579.740809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.740809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.801392 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.002 local terms energy: -154.329304 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -49.512 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: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -561.087534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.087534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.954154 (E_RNA) where: Base-Base interactions energy: -420.474 where: short stacking energy: -161.826 Base-Backbone interact. energy: 0.090 local terms energy: -141.570001 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -547.054709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.054709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.471126 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -159.742 Base-Backbone interact. energy: -0.002 local terms energy: -130.774936 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -534.553265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.553265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795944 (E_RNA) where: Base-Base interactions energy: -402.568 where: short stacking energy: -160.202 Base-Backbone interact. energy: -0.179 local terms energy: -133.049607 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -608.833389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.833389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.048193 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.002 local terms energy: -172.351636 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -50.598 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: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -599.189626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.189626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.251134 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.002 local terms energy: -159.474397 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -49.417 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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -593.779526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058785 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.032 local terms energy: -162.919453 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -49.831 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: 484 Temperature: 1.050000 Total energy: -586.901336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.320148 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.001 local terms energy: -156.447442 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -593.486337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.486337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.674490 (E_RNA) where: Base-Base interactions energy: -438.742 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.003 local terms energy: -154.930227 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.686 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -577.421425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.421425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.762703 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.289 local terms energy: -161.465749 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.925 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: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -561.940575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.940575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173166 (E_RNA) where: Base-Base interactions energy: -414.223 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.004 local terms energy: -148.744012 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -557.172359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.172359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.836535 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.012 local terms energy: -152.810572 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -545.983299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187608 (E_RNA) where: Base-Base interactions energy: -405.242 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.001 local terms energy: -140.945216 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -46.201 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: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -547.423072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.423072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.662121 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.002 local terms energy: -123.017946 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -46.589 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: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -615.050236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.050236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.196678 (E_RNA) where: Base-Base interactions energy: -450.597 where: short stacking energy: -175.242 Base-Backbone interact. energy: -0.002 local terms energy: -164.598141 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -596.486345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605469 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.003 local terms energy: -151.515615 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -600.008780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.008780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342071 (E_RNA) where: Base-Base interactions energy: -437.208 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.691 local terms energy: -162.443890 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -52.017 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: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -593.544282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834291 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -164.063 Base-Backbone interact. energy: -0.003 local terms energy: -163.392485 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -47.585 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: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -586.902584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.902584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606952 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -161.785 Base-Backbone interact. energy: -0.002 local terms energy: -161.998965 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.668 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -575.922509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.922509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621972 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.004 local terms energy: -153.806749 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -562.003764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795559 (E_RNA) where: Base-Base interactions energy: -418.085 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.021 local terms energy: -144.689513 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.661 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: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -564.986748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.986748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220643 (E_RNA) where: Base-Base interactions energy: -419.086 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.022 local terms energy: -146.112855 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.783 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: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -558.463173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.463173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.769551 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.005 local terms energy: -144.794701 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -47.358 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: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -546.783926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.783926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.233930 (E_RNA) where: Base-Base interactions energy: -404.919 where: short stacking energy: -158.543 Base-Backbone interact. energy: -0.142 local terms energy: -145.230071 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -611.630184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.630184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894823 (E_RNA) where: Base-Base interactions energy: -448.719 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.002 local terms energy: -163.174201 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -48.886 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: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -606.584421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.584421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970622 (E_RNA) where: Base-Base interactions energy: -441.130 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.212 local terms energy: -165.628611 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -598.525339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.525339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810033 (E_RNA) where: Base-Base interactions energy: -442.797 where: short stacking energy: -173.359 Base-Backbone interact. energy: -0.001 local terms energy: -156.012318 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -589.971903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132310 (E_RNA) where: Base-Base interactions energy: -430.249 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.002 local terms energy: -159.881604 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -583.949965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.949965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194502 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.009 local terms energy: -158.981145 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.491 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: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -573.583678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.583678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.922575 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -158.078 Base-Backbone interact. energy: 0.239 local terms energy: -161.265470 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -50.015 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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -567.435666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.435666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479339 (E_RNA) where: Base-Base interactions energy: -416.424 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.041 local terms energy: -151.014918 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -47.485 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: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -566.502831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.643368 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -167.942 Base-Backbone interact. energy: -0.002 local terms energy: -140.903782 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -10.025 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -535.289005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.289005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.044248 (E_RNA) where: Base-Base interactions energy: -394.616 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.128 local terms energy: -141.710946 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -564.165734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.570214 (E_RNA) where: Base-Base interactions energy: -425.420 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.001 local terms energy: -139.148741 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -46.056 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: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -606.986861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.986861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.047419 (E_RNA) where: Base-Base interactions energy: -444.758 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.083 local terms energy: -162.206709 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -601.275520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.664311 (E_RNA) where: Base-Base interactions energy: -429.138 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.177 local terms energy: -172.349408 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -595.207267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.579779 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.002 local terms energy: -154.251278 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -50.868 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: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -588.621106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.621106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.929902 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.005 local terms energy: -161.895761 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -588.331146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.331146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489869 (E_RNA) where: Base-Base interactions energy: -431.668 where: short stacking energy: -164.814 Base-Backbone interact. energy: -0.009 local terms energy: -156.812828 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -573.460377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.815968 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.246 local terms energy: -149.689216 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.560 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -574.029524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.029524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.566393 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.005 local terms energy: -150.029645 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -557.784746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.784746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.158847 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.045 local terms energy: -137.360350 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -536.942523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.942523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.881913 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.018 local terms energy: -135.107112 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -552.962781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472387 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.004 local terms energy: -139.253168 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -46.108 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: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -621.703525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.703525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.008840 (E_RNA) where: Base-Base interactions energy: -442.617 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.173 local terms energy: -179.218406 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -603.157834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403139 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -171.791 Base-Backbone interact. energy: -0.001 local terms energy: -162.071862 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -590.475264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.475264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542671 (E_RNA) where: Base-Base interactions energy: -441.839 where: short stacking energy: -173.671 Base-Backbone interact. energy: -0.008 local terms energy: -148.695562 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -594.057959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.057959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.128050 (E_RNA) where: Base-Base interactions energy: -440.341 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.001 local terms energy: -153.785923 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.276 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: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -580.737367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.935419 (E_RNA) where: Base-Base interactions energy: -427.851 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.144 local terms energy: -152.940804 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -48.618 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: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -577.118994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.118994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.873347 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.004 local terms energy: -160.105516 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -51.278 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: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -574.563327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.074073 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -162.966 Base-Backbone interact. energy: 0.988 local terms energy: -151.451886 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -559.175308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.175308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.628335 (E_RNA) where: Base-Base interactions energy: -414.541 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.001 local terms energy: -145.367398 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -566.733790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.733790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.037123 (E_RNA) where: Base-Base interactions energy: -423.439 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.005 local terms energy: -143.593316 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.170 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: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -524.058128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.058128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.220159 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -157.760 Base-Backbone interact. energy: -0.176 local terms energy: -119.443372 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -609.597693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.597693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682604 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.017 local terms energy: -168.624603 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.767 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: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -602.036959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.036959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.465355 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.003 local terms energy: -168.452852 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -594.880726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.880726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.676579 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.022 local terms energy: -163.829121 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.640 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: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -587.135389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.135389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391542 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.005 local terms energy: -159.013609 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -591.156665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.711518 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.011 local terms energy: -159.016068 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.295 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: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -586.252258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.252258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.538298 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.364 local terms energy: -154.233665 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -51.751 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: 489 Temperature: 1.200000 Total energy: -589.332602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.332602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.763893 (E_RNA) where: Base-Base interactions energy: -424.460 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.002 local terms energy: -165.302369 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -567.622264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.622264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.994114 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.001 local terms energy: -145.084179 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -46.083 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -559.419201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.419201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.766017 (E_RNA) where: Base-Base interactions energy: -418.900 where: short stacking energy: -162.097 Base-Backbone interact. energy: 2.518 local terms energy: -143.383788 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -51.045 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: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -535.080189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.413848 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.347 local terms energy: -134.515715 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -614.297057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.297057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.499172 (E_RNA) where: Base-Base interactions energy: -455.951 where: short stacking energy: -175.232 Base-Backbone interact. energy: -0.001 local terms energy: -158.548129 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -590.013197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.013197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130188 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.002 local terms energy: -155.437105 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -603.082796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.082796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162713 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.001 local terms energy: -167.423862 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -53.044 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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -596.247484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.247484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917135 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.218 local terms energy: -165.423556 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -582.870679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.870679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.954296 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.001 local terms energy: -149.042038 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -51.758 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -593.534818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.534818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.885634 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.298 local terms energy: -156.648848 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -574.797311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287989 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.002 local terms energy: -147.037580 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -564.525041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.525041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.765531 (E_RNA) where: Base-Base interactions energy: -423.791 where: short stacking energy: -168.178 Base-Backbone interact. energy: -0.002 local terms energy: -140.972044 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -540.349843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.349843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.499368 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.003 local terms energy: -127.184273 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -540.463638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765776 (E_RNA) where: Base-Base interactions energy: -399.106 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.013 local terms energy: -143.226729 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -615.412540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.412540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.582809 (E_RNA) where: Base-Base interactions energy: -443.737 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.000 local terms energy: -171.845146 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -606.580510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.867976 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.000 local terms energy: -169.784228 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -51.975 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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -596.268142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.268142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683939 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.001 local terms energy: -167.406538 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.704 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: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -588.575510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.575510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791186 (E_RNA) where: Base-Base interactions energy: -430.963 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.826933 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.206 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: 491 Temperature: 1.100000 Total energy: -590.940291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029363 (E_RNA) where: Base-Base interactions energy: -429.180 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.005 local terms energy: -161.910713 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -582.964195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.964195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085306 (E_RNA) where: Base-Base interactions energy: -430.099 where: short stacking energy: -166.945 Base-Backbone interact. energy: 1.697 local terms energy: -154.683174 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -576.934594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.934594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.094108 (E_RNA) where: Base-Base interactions energy: -432.215 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.001 local terms energy: -144.877988 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -551.833146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.833146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561806 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.122 local terms energy: -134.769904 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -547.739375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.739375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064644 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.002 local terms energy: -142.598781 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -48.357 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -550.415590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.415590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696193 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.231 local terms energy: -152.141432 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -47.419 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: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -610.189933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.189933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.225666 (E_RNA) where: Base-Base interactions energy: -442.809 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.001 local terms energy: -167.416121 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -52.350 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -607.097659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.097659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.414666 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.000 local terms energy: -171.873641 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -52.172 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: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -602.997375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.153693 (E_RNA) where: Base-Base interactions energy: -442.347 where: short stacking energy: -170.799 Base-Backbone interact. energy: -0.002 local terms energy: -160.805262 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.575 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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -585.932658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018991 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.002 local terms energy: -160.834161 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -586.936844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.936844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.025054 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.003 local terms energy: -149.698589 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -48.911 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: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -581.861602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.203357 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.242 local terms energy: -158.722232 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -565.688795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.688795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351718 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.001 local terms energy: -150.380058 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -566.988564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.546912 (E_RNA) where: Base-Base interactions energy: -428.742 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.001 local terms energy: -138.979222 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -552.808308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.808308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.301560 (E_RNA) where: Base-Base interactions energy: -409.451 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.009 local terms energy: -143.840943 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -49.385 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: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -534.264365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.264365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.712285 (E_RNA) where: Base-Base interactions energy: -402.091 where: short stacking energy: -148.127 Base-Backbone interact. energy: -0.132 local terms energy: -132.489007 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -607.517391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.517391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.872648 (E_RNA) where: Base-Base interactions energy: -442.605 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.043 local terms energy: -165.224296 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -52.966 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: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -600.965229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.965229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385817 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -169.601 Base-Backbone interact. energy: -0.575 local terms energy: -164.083463 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -599.251102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.631434 (E_RNA) where: Base-Base interactions energy: -438.673 where: short stacking energy: -171.942 Base-Backbone interact. energy: -0.239 local terms energy: -160.719726 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.162 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: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -600.738311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.738311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.987715 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -175.010 Base-Backbone interact. energy: -0.001 local terms energy: -158.416033 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.984 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: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -580.095438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.095438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.324505 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.312 local terms energy: -150.843359 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -579.730609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.730609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.007663 (E_RNA) where: Base-Base interactions energy: -421.218 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.157 local terms energy: -160.006434 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -566.402794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.402794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.702673 (E_RNA) where: Base-Base interactions energy: -417.302 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.001 local terms energy: -149.399377 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -47.662 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: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -565.447350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.447350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894239 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -153.422 Base-Backbone interact. energy: 0.314 local terms energy: -152.646319 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.822 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: 493 Temperature: 1.300000 Total energy: -542.266559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.266559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.807819 (E_RNA) where: Base-Base interactions energy: -412.705 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.004 local terms energy: -130.098377 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -48.381 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: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -532.925523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.925523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.252153 (E_RNA) where: Base-Base interactions energy: -406.942 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.011 local terms energy: -126.298196 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -45.773 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: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -614.153584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.153584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.340378 (E_RNA) where: Base-Base interactions energy: -444.858 where: short stacking energy: -170.737 Base-Backbone interact. energy: -0.001 local terms energy: -169.481618 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -604.807645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.807645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.037780 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.157 local terms energy: -168.782054 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -50.651 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: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -600.708915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.958912 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.280 local terms energy: -162.458081 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.452 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: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -592.665514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.665514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.932272 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.243 local terms energy: -159.454521 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -588.202078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.661478 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.001 local terms energy: -150.597830 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -579.100308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.100308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.280403 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.001 local terms energy: -152.134320 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -571.007611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.007611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200294 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.039 local terms energy: -146.359660 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -566.978117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.978117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.358574 (E_RNA) where: Base-Base interactions energy: -419.019 where: short stacking energy: -162.028 Base-Backbone interact. energy: -0.076 local terms energy: -148.263566 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -46.379 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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -556.093733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.093733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.263010 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -163.678 Base-Backbone interact. energy: 0.278 local terms energy: -148.303137 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -51.442 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -537.133157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.133157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.478123 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.046 local terms energy: -139.076007 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -610.375089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.375089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.417014 (E_RNA) where: Base-Base interactions energy: -441.969 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.001 local terms energy: -168.446674 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -607.132970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.132970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.218540 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.001 local terms energy: -162.560208 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.145 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: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -596.861230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.861230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933535 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.001 local terms energy: -161.947920 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.792 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: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -595.062651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.184261 (E_RNA) where: Base-Base interactions energy: -431.340 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.002 local terms energy: -163.841953 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -50.482 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: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -592.606550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.606550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.933723 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.001 local terms energy: -158.568036 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -51.502 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: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -578.281356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.281356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596454 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.045 local terms energy: -151.194273 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -561.175931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.374662 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.001 local terms energy: -145.727441 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -560.668693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.668693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.906072 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.001 local terms energy: -136.411326 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -556.776158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435555 (E_RNA) where: Base-Base interactions energy: -418.274 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.011 local terms energy: -139.150140 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -45.938 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: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -538.010729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.010729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.440155 (E_RNA) where: Base-Base interactions energy: -399.619 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.001 local terms energy: -138.819585 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -50.624 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: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -607.398563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.398563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.728884 (E_RNA) where: Base-Base interactions energy: -432.779 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.126 local terms energy: -174.824258 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -609.435172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.435172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.614882 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.486 local terms energy: -168.421769 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -586.533215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.533215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.809002 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.002 local terms energy: -162.871442 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -589.866508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.866508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.139306 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.007 local terms energy: -150.464047 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -49.551 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: 496 Temperature: 1.100000 Total energy: -582.741840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297111 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.000 local terms energy: -158.739868 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -50.654 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: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -582.372359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597531 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.002 local terms energy: -148.231220 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -51.225 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -566.714837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.714837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099180 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.004 local terms energy: -148.038925 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.384 (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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -558.669124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.669124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.985132 (E_RNA) where: Base-Base interactions energy: -408.805 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.987 local terms energy: -149.193046 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -47.975 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: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -564.547540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.547540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.841019 (E_RNA) where: Base-Base interactions energy: -424.153 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.280 local terms energy: -140.407580 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -555.754684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.754684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.135356 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.124 local terms energy: -139.090262 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -608.628814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.628814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.336651 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.003 local terms energy: -175.118045 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -600.975908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.170531 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.281 local terms energy: -163.200993 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.435 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: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -596.857081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.857081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416119 (E_RNA) where: Base-Base interactions energy: -433.432 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.003 local terms energy: -164.236529 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -52.533 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -594.210953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.210953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484891 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.001 local terms energy: -156.590399 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.605 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: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -583.986471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.986471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.161577 (E_RNA) where: Base-Base interactions energy: -427.989 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.013 local terms energy: -156.159928 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -582.460262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.460262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.012358 (E_RNA) where: Base-Base interactions energy: -423.817 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.018 local terms energy: -159.176820 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -574.163926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.488241 (E_RNA) where: Base-Base interactions energy: -421.002 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.009 local terms energy: -153.477485 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -562.811041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211572 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.010 local terms energy: -151.515062 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -548.966815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.833857 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.055 local terms energy: -142.786556 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -548.864422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.168761 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.021 local terms energy: -134.420977 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -622.231991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.231991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.291104 (E_RNA) where: Base-Base interactions energy: -456.739 where: short stacking energy: -176.142 Base-Backbone interact. energy: -0.001 local terms energy: -165.550701 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -596.072242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.072242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301723 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.001 local terms energy: -155.570201 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -49.727 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: 3, replica: 4 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -580.766041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029120 (E_RNA) where: Base-Base interactions energy: -427.474 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.004 local terms energy: -153.550816 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -48.709 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: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -603.808945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.808945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.011135 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.002 local terms energy: -170.721193 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -585.972363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483090 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.004 local terms energy: -157.866424 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -582.050484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.050484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.108506 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.001 local terms energy: -159.585733 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -49.964 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: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -577.223969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.223969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.592345 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.001 local terms energy: -154.212570 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -565.756087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.756087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971311 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.005 local terms energy: -150.412286 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.302 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: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -550.630708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.630708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.449973 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.223 local terms energy: -152.437227 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -49.794 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: 10, replica: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -542.682922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.682922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.995988 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.002 local terms energy: -131.703706 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -610.003535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.003535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.185252 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.002 local terms energy: -168.691233 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -52.111 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: 499 Temperature: 0.950000 Total energy: -605.785730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.785730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825841 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.239 local terms energy: -165.963596 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.906 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: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -588.537981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.537981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817378 (E_RNA) where: Base-Base interactions energy: -437.662 where: short stacking energy: -170.216 Base-Backbone interact. energy: -0.248 local terms energy: -150.907576 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.637 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: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -589.814305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.814305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847280 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.002 local terms energy: -155.051107 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -583.832254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.832254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.036094 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -163.170 Base-Backbone interact. energy: 0.294 local terms energy: -154.087855 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -567.439584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.439584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712545 (E_RNA) where: Base-Base interactions energy: -420.157 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.023 local terms energy: -147.532716 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -575.689527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.689527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115078 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.001 local terms energy: -159.619479 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -554.758202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.758202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.168440 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.008 local terms energy: -145.261448 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.410 (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: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -562.279760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.279760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604863 (E_RNA) where: Base-Base interactions energy: -411.161 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.001 local terms energy: -151.442983 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.378 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: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -548.416028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.416028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.167939 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.112 local terms energy: -137.751089 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -607.115649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.115649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.257227 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -163.674778 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.662 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: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -603.678562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.678562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.755443 (E_RNA) where: Base-Base interactions energy: -440.105 where: short stacking energy: -168.365 Base-Backbone interact. energy: -0.000 local terms energy: -165.018890 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -592.043217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.043217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.332272 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -166.149 Base-Backbone interact. energy: 0.103 local terms energy: -162.772094 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.716 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: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -595.785570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.785570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886892 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -166.262 Base-Backbone interact. energy: 0.807 local terms energy: -159.039084 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -583.848090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.848090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.991692 (E_RNA) where: Base-Base interactions energy: -433.653 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.018 local terms energy: -150.320160 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -48.892 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: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -571.735334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866281 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.001 local terms energy: -148.387346 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -572.768118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.768118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.040267 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.592 local terms energy: -151.490457 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -558.292648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.384830 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.290 local terms energy: -144.016809 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -48.122 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: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -540.643640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.643640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.028833 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.583 local terms energy: -146.269219 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -522.835801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.835801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.387342 (E_RNA) where: Base-Base interactions energy: -383.837 where: short stacking energy: -147.382 Base-Backbone interact. energy: -0.002 local terms energy: -139.548192 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -42.375 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: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -607.047327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.047327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299305 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -175.778 Base-Backbone interact. energy: -0.242 local terms energy: -166.093611 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -48.427 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: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -601.353853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.353853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.470433 (E_RNA) where: Base-Base interactions energy: -436.247 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.003 local terms energy: -165.220343 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -592.390667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.466440 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.015 local terms energy: -154.937192 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -593.380867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.697936 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -169.054 Base-Backbone interact. energy: 2.595 local terms energy: -163.833933 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -583.643041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059936 (E_RNA) where: Base-Base interactions energy: -431.492 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.001 local terms energy: -152.566411 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -566.978756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.978756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.650144 (E_RNA) where: Base-Base interactions energy: -407.998 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.003 local terms energy: -160.749998 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -570.894263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.431531 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.004 local terms energy: -152.627549 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.942 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -553.632663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.362007 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.000 local terms energy: -146.908364 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.417 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -554.734544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.734544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.222218 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.005 local terms energy: -142.732235 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.924 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: 10, replica: 2 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -542.139553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.139553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.852452 (E_RNA) where: Base-Base interactions energy: -400.478 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.014 local terms energy: -142.360208 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -45.009 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14994141 moves confirmed later: 15223368 all moves confirmed: 30217509 percent of confirmed moves: 3.777189 current total energy: -576.336645 recalc. total energy: -576.336645 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13875892 moves confirmed later: 14074403 all moves confirmed: 27950295 percent of confirmed moves: 3.493787 current total energy: -572.975875 recalc. total energy: -572.975875 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14186704 moves confirmed later: 14391955 all moves confirmed: 28578659 percent of confirmed moves: 3.572332 current total energy: -541.278217 recalc. total energy: -541.278217 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14306980 moves confirmed later: 14510330 all moves confirmed: 28817310 percent of confirmed moves: 3.602164 current total energy: -541.461965 recalc. total energy: -541.461965 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14007193 moves confirmed later: 14205318 all moves confirmed: 28212511 percent of confirmed moves: 3.526564 current total energy: -521.007948 recalc. total energy: -521.007948 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15869707 moves confirmed later: 16102597 all moves confirmed: 31972304 percent of confirmed moves: 3.996538 current total energy: -526.233221 recalc. total energy: -526.233221 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13744326 moves confirmed later: 13943189 all moves confirmed: 27687515 percent of confirmed moves: 3.460939 current total energy: -527.633170 recalc. total energy: -527.633170 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14070497 moves confirmed later: 14280142 all moves confirmed: 28350639 percent of confirmed moves: 3.543830 current total energy: -512.010772 recalc. total energy: -512.010772 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13713463 moves confirmed later: 13904150 all moves confirmed: 27617613 percent of confirmed moves: 3.452202 current total energy: -498.270880 recalc. total energy: -498.270880 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14141632 moves confirmed later: 14335398 all moves confirmed: 28477030 percent of confirmed moves: 3.559629 current total energy: -459.723233 recalc. total energy: -459.723233 out arg RESULTS//1/H65-7a5e108d_01 Time of doing 8000000 iterations: 5344.064 seconds