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/H57-8c35d64c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H57-8c35d64c/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/H57-8c35d64c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H57-8c35d64c/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/H57-8c35d64c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H57-8c35d64c/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/H57-8c35d64c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H57-8c35d64c/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/H57-8c35d64c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H57-8c35d64c/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/H57-8c35d64c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H57-8c35d64c/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/H57-8c35d64c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H57-8c35d64c/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/H57-8c35d64c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H57-8c35d64c/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/H57-8c35d64c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H57-8c35d64c/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/H57-8c35d64c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H57-8c35d64c/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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -413.191147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.191147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.074834 (E_RNA) where: Base-Base interactions energy: -296.297 where: short stacking energy: -109.096 Base-Backbone interact. energy: 1.295 local terms energy: -131.072837 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 12.884 (S_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: 3 Temperature: 1.100000 Total energy: -367.745570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818678 (E_RNA) where: Base-Base interactions energy: -263.996 where: short stacking energy: -93.787 Base-Backbone interact. energy: -0.564 local terms energy: -119.258687 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 16.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -488.049200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.049200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542123 (E_RNA) where: Base-Base interactions energy: -363.271 where: short stacking energy: -138.864 Base-Backbone interact. energy: -0.457 local terms energy: -131.849842 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -355.517735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.203322 (E_RNA) where: Base-Base interactions energy: -275.232 where: short stacking energy: -99.446 Base-Backbone interact. energy: 0.298 local terms energy: -97.394999 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -1.483 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 16.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -375.729233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.729233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.021519 (E_RNA) where: Base-Base interactions energy: -274.169 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.316 local terms energy: -116.521933 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (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: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -499.927926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.927926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.695102 (E_RNA) where: Base-Base interactions energy: -371.872 where: short stacking energy: -150.973 Base-Backbone interact. energy: -0.068 local terms energy: -138.927040 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -365.723919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.723919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659623 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -102.166 Base-Backbone interact. energy: -0.508 local terms energy: -121.460705 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 15.936 (S_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: 5 Temperature: 1.150000 Total energy: -385.667006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.667006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.447781 (E_RNA) where: Base-Base interactions energy: -284.424 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.232 local terms energy: -116.617260 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -396.487602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.487602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559204 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -116.728 Base-Backbone interact. energy: 1.797 local terms energy: -105.145867 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 20.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.975955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.975955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.660013 (E_RNA) where: Base-Base interactions energy: -330.138 where: short stacking energy: -121.630 Base-Backbone interact. energy: 1.708 local terms energy: -107.230391 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -365.290379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.290379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.073898 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -93.222 Base-Backbone interact. energy: -0.278 local terms energy: -109.875728 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.646 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -421.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.217509 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -112.903 Base-Backbone interact. energy: 4.762 local terms energy: -118.688876 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -510.808452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.808452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.443179 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.352 local terms energy: -148.864013 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -42.278 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -452.914612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.914612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.471729 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -120.365 Base-Backbone interact. energy: -0.535 local terms energy: -130.726272 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 6.557 (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: 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -409.588621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.588621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.093047 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -121.438 Base-Backbone interact. energy: 1.021 local terms energy: -109.014686 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 14.504 (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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -403.967760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.967760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.018937 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.191 local terms energy: -120.923201 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 16.051 (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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -437.734643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.734643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.098101 (E_RNA) where: Base-Base interactions energy: -315.669 where: short stacking energy: -132.599 Base-Backbone interact. energy: -0.396 local terms energy: -134.033274 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -383.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.639037 (E_RNA) where: Base-Base interactions energy: -284.492 where: short stacking energy: -104.457 Base-Backbone interact. energy: -0.297 local terms energy: -118.850159 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.373 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -446.732298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.732298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.469740 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -123.655 Base-Backbone interact. energy: -0.027 local terms energy: -123.207695 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -383.172788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.172788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.975263 (E_RNA) where: Base-Base interactions energy: -281.591 where: short stacking energy: -112.728 Base-Backbone interact. energy: -0.831 local terms energy: -119.552893 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 18.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -524.269074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.269074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.243433 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -153.395 Base-Backbone interact. energy: -0.095 local terms energy: -143.531302 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 4.974 (S_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: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -453.821551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.821551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753120 (E_RNA) where: Base-Base interactions energy: -333.930 where: short stacking energy: -128.714 Base-Backbone interact. energy: -1.054 local terms energy: -130.769668 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -401.686023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.686023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.750576 (E_RNA) where: Base-Base interactions energy: -293.537 where: short stacking energy: -112.418 Base-Backbone interact. energy: -0.097 local terms energy: -119.116750 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -24.395 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -405.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.226487 (E_RNA) where: Base-Base interactions energy: -300.573 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.201 local terms energy: -118.451982 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -459.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.992984 (E_RNA) where: Base-Base interactions energy: -350.523 where: short stacking energy: -134.126 Base-Backbone interact. energy: -0.779 local terms energy: -114.691015 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -403.703256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.632104 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -122.945 Base-Backbone interact. energy: -0.080 local terms energy: -107.968023 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 18.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -386.506850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440662 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.028 local terms energy: -120.594833 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -31.385 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -541.273547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.273547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.959726 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.613 local terms energy: -149.886485 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 3.686 (S_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: 8 Temperature: 0.950000 Total energy: -474.056450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.056450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.731510 (E_RNA) where: Base-Base interactions energy: -347.186 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.324 local terms energy: -134.221536 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -454.599989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.599989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.448017 (E_RNA) where: Base-Base interactions energy: -330.859 where: short stacking energy: -125.681 Base-Backbone interact. energy: -0.447 local terms energy: -130.141424 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 6.848 (S_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: 8 Temperature: 1.050000 Total energy: -424.290461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.290461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.260497 (E_RNA) where: Base-Base interactions energy: -313.447 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.696 local terms energy: -122.117746 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -29.816 Dist. restrs. and SS energy: 11.970 (S_DIST_RNA) chem. 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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -391.084815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.084815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.793303 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.146 local terms energy: -96.684991 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -384.672991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964849 (E_RNA) where: Base-Base interactions energy: -281.420 where: short stacking energy: -111.593 Base-Backbone interact. energy: 0.207 local terms energy: -118.752075 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 15.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -399.045651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.045651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.102882 (E_RNA) where: Base-Base interactions energy: -302.040 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.313 local terms energy: -114.749024 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 18.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -533.037952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.037952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.582710 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.273 local terms energy: -142.829477 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -474.377679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.377679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.704276 (E_RNA) where: Base-Base interactions energy: -343.214 where: short stacking energy: -131.300 Base-Backbone interact. energy: -0.145 local terms energy: -139.770723 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -459.614596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.614596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.337447 (E_RNA) where: Base-Base interactions energy: -340.711 where: short stacking energy: -132.468 Base-Backbone interact. energy: -0.314 local terms energy: -126.312155 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 7.723 (S_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: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -403.560291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.560291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.487394 (E_RNA) where: Base-Base interactions energy: -283.139 where: short stacking energy: -107.202 Base-Backbone interact. energy: -0.466 local terms energy: -130.882022 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -496.669255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.669255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576188 (E_RNA) where: Base-Base interactions energy: -360.414 where: short stacking energy: -135.981 Base-Backbone interact. energy: 1.155 local terms energy: -142.317857 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -418.745330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.745330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.738800 (E_RNA) where: Base-Base interactions energy: -297.061 where: short stacking energy: -120.395 Base-Backbone interact. energy: -0.481 local terms energy: -129.195953 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 7.993 (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: 9 Temperature: 1.300000 Total energy: -400.503457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.503457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626978 (E_RNA) where: Base-Base interactions energy: -294.309 where: short stacking energy: -116.022 Base-Backbone interact. energy: 0.516 local terms energy: -121.833766 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 15.124 (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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -405.153424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.153424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.038846 (E_RNA) where: Base-Base interactions energy: -311.506 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.242 local terms energy: -111.290241 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 17.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -527.410410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.410410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.170267 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.324 local terms energy: -139.978317 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 2.760 (S_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: -487.185118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.185118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.217557 (E_RNA) where: Base-Base interactions energy: -358.227 where: short stacking energy: -139.580 Base-Backbone interact. energy: -1.397 local terms energy: -134.012707 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.201529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.720242 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.885 local terms energy: -143.270593 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -476.496491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.496491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.578496 (E_RNA) where: Base-Base interactions energy: -353.154 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.525 local terms energy: -130.899266 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 8.082 (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: 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -398.133477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.133477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.812234 (E_RNA) where: Base-Base interactions energy: -306.627 where: short stacking energy: -116.007 Base-Backbone interact. energy: 0.433 local terms energy: -107.618233 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 15.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -434.070221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.070221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.734683 (E_RNA) where: Base-Base interactions energy: -317.344 where: short stacking energy: -126.694 Base-Backbone interact. energy: 1.617 local terms energy: -134.008320 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 15.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -425.833676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.833676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.242908 (E_RNA) where: Base-Base interactions energy: -314.135 where: short stacking energy: -123.713 Base-Backbone interact. energy: 2.118 local terms energy: -136.226043 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 22.409 (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: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -416.539761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.539761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.904786 (E_RNA) where: Base-Base interactions energy: -319.362 where: short stacking energy: -120.030 Base-Backbone interact. energy: -0.191 local terms energy: -103.350890 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 6.365 (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: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -522.282851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.527029 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -147.611 Base-Backbone interact. energy: -0.194 local terms energy: -140.249138 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: -482.378128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.514423 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -134.221 Base-Backbone interact. energy: 0.565 local terms energy: -134.030112 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -499.145604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605568 (E_RNA) where: Base-Base interactions energy: -362.787 where: short stacking energy: -140.725 Base-Backbone interact. energy: -0.018 local terms energy: -141.800922 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -469.813903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.813903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238703 (E_RNA) where: Base-Base interactions energy: -353.597 where: short stacking energy: -130.377 Base-Backbone interact. energy: 2.370 local terms energy: -123.012167 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -473.558581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.558581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.825760 (E_RNA) where: Base-Base interactions energy: -354.634 where: short stacking energy: -135.739 Base-Backbone interact. energy: 3.978 local terms energy: -137.169534 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 14.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -398.137403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.137403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.863627 (E_RNA) where: Base-Base interactions energy: -302.620 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.409 local terms energy: -106.834408 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -30.205 Dist. restrs. and SS energy: 11.726 (S_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: 11 Temperature: 1.250000 Total energy: -484.282798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.282798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660824 (E_RNA) where: Base-Base interactions energy: -368.434 where: short stacking energy: -142.619 Base-Backbone interact. energy: -0.026 local terms energy: -124.200620 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -388.712097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.712097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.938092 (E_RNA) where: Base-Base interactions energy: -286.446 where: short stacking energy: -119.646 Base-Backbone interact. energy: -0.462 local terms energy: -125.029646 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 23.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -406.440143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.440143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.178006 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.331 local terms energy: -100.002443 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -528.593714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591946 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.229 local terms energy: -138.405857 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -514.207939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.207939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.024470 (E_RNA) where: Base-Base interactions energy: -372.612 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.703 local terms energy: -144.709689 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 3.817 (S_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: -490.970902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.970902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.483494 (E_RNA) where: Base-Base interactions energy: -361.179 where: short stacking energy: -138.979 Base-Backbone interact. energy: 1.884 local terms energy: -138.188637 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 6.513 (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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -486.380099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.380099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.626314 (E_RNA) where: Base-Base interactions energy: -367.545 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.855 local terms energy: -128.227109 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 10.246 (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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -474.287083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.287083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.420759 (E_RNA) where: Base-Base interactions energy: -344.760 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.926 local terms energy: -133.734491 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 5.134 (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: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -481.001731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.001731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.936351 (E_RNA) where: Base-Base interactions energy: -356.665 where: short stacking energy: -134.555 Base-Backbone interact. energy: -1.285 local terms energy: -133.985982 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -395.276018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.276018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.302883 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -110.110 Base-Backbone interact. energy: 0.270 local terms energy: -120.651061 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 16.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -416.485464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.485464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.379180 (E_RNA) where: Base-Base interactions energy: -301.027 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.932 local terms energy: -122.582531 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -398.281291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.281291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.941273 (E_RNA) where: Base-Base interactions energy: -301.749 where: short stacking energy: -124.564 Base-Backbone interact. energy: 0.794 local terms energy: -124.986147 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 27.660 (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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -534.159881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.955931 (E_RNA) where: Base-Base interactions energy: -395.426 where: short stacking energy: -152.147 Base-Backbone interact. energy: -1.342 local terms energy: -141.187275 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -504.407111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.407111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.108398 (E_RNA) where: Base-Base interactions energy: -374.589 where: short stacking energy: -149.110 Base-Backbone interact. energy: -0.486 local terms energy: -140.033589 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 10.701 (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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -498.515933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.515933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.386220 (E_RNA) where: Base-Base interactions energy: -371.502 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.545 local terms energy: -135.339254 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -486.310272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.310272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.940592 (E_RNA) where: Base-Base interactions energy: -367.331 where: short stacking energy: -137.669 Base-Backbone interact. energy: -0.490 local terms energy: -125.119455 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 6.630 (S_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: 13 Temperature: 1.150000 Total energy: -499.944916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.832165 (E_RNA) where: Base-Base interactions energy: -374.358 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.031 local terms energy: -135.734186 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -452.235428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.235428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.513012 (E_RNA) where: Base-Base interactions energy: -345.832 where: short stacking energy: -124.603 Base-Backbone interact. energy: -2.085 local terms energy: -115.595678 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -422.547768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.547768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.683163 (E_RNA) where: Base-Base interactions energy: -307.256 where: short stacking energy: -118.330 Base-Backbone interact. energy: -2.568 local terms energy: -124.858616 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 12.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -398.950518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.950518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.683031 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -114.907 Base-Backbone interact. energy: -0.209 local terms energy: -115.205633 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 11.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -407.961414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.961414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.809390 (E_RNA) where: Base-Base interactions energy: -312.988 where: short stacking energy: -119.353 Base-Backbone interact. energy: -1.258 local terms energy: -117.563021 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 23.848 (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: 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: 7 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -524.581330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.581330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.541585 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -141.366 Base-Backbone interact. energy: 0.411 local terms energy: -149.913306 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -501.610181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.610181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.956213 (E_RNA) where: Base-Base interactions energy: -381.058 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.843 local terms energy: -130.055328 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 10.346 (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: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -501.376759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.376759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.140160 (E_RNA) where: Base-Base interactions energy: -376.217 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.444 local terms energy: -135.478708 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 10.763 (S_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: 14 Temperature: 1.100000 Total energy: -500.790118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.790118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.818755 (E_RNA) where: Base-Base interactions energy: -374.207 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.107 local terms energy: -136.504449 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -41.665 Dist. restrs. and SS energy: 10.029 (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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -477.812761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.812761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.663838 (E_RNA) where: Base-Base interactions energy: -350.683 where: short stacking energy: -130.561 Base-Backbone interact. energy: -0.804 local terms energy: -134.177476 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 7.851 (S_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: 14 Temperature: 1.200000 Total energy: -435.477787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.477787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.140265 (E_RNA) where: Base-Base interactions energy: -319.888 where: short stacking energy: -120.717 Base-Backbone interact. energy: -0.628 local terms energy: -124.030603 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 8.662 (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: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -430.892717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.892717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.995470 (E_RNA) where: Base-Base interactions energy: -325.251 where: short stacking energy: -132.709 Base-Backbone interact. energy: -0.299 local terms energy: -115.972213 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 10.103 (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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -410.834649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.834649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.113641 (E_RNA) where: Base-Base interactions energy: -307.175 where: short stacking energy: -121.659 Base-Backbone interact. energy: 0.686 local terms energy: -127.624721 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 23.279 (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: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -441.079747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.079747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.582988 (E_RNA) where: Base-Base interactions energy: -333.105 where: short stacking energy: -134.058 Base-Backbone interact. energy: 3.830 local terms energy: -121.308268 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.640785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.640785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212488 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -152.604 Base-Backbone interact. energy: 1.082 local terms energy: -155.488793 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -526.362338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.362338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275496 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -146.285 Base-Backbone interact. energy: -1.014 local terms energy: -145.955807 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -494.301566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.301566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.184576 (E_RNA) where: Base-Base interactions energy: -362.678 where: short stacking energy: -129.628 Base-Backbone interact. energy: -0.519 local terms energy: -139.987797 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -40.690 Dist. restrs. and SS energy: 8.883 (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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -506.853542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.853542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499804 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -147.477 Base-Backbone interact. energy: -0.102 local terms energy: -139.844593 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -43.482 Dist. restrs. and SS energy: 10.646 (S_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: 15 Temperature: 1.100000 Total energy: -499.510495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.510495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316482 (E_RNA) where: Base-Base interactions energy: -371.144 where: short stacking energy: -150.406 Base-Backbone interact. energy: -1.062 local terms energy: -136.110940 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -460.542341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.542341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.866330 (E_RNA) where: Base-Base interactions energy: -343.878 where: short stacking energy: -133.677 Base-Backbone interact. energy: -0.802 local terms energy: -123.562995 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -467.828164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.828164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.306261 (E_RNA) where: Base-Base interactions energy: -353.503 where: short stacking energy: -131.517 Base-Backbone interact. energy: 2.197 local terms energy: -123.000766 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 6.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -429.793774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.793774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.649697 (E_RNA) where: Base-Base interactions energy: -318.950 where: short stacking energy: -129.570 Base-Backbone interact. energy: 1.639 local terms energy: -122.338313 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -406.273587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.273587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.645143 (E_RNA) where: Base-Base interactions energy: -300.314 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.536 local terms energy: -130.794951 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 25.372 (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: 15 Temperature: 1.350000 Total energy: -450.869580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.869580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.698409 (E_RNA) where: Base-Base interactions energy: -325.621 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.322 local terms energy: -129.755283 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -539.038166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.038166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.325114 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.989 local terms energy: -160.706418 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 5.287 (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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.084727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696637 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -157.510 Base-Backbone interact. energy: -0.052 local terms energy: -147.914957 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -525.382223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.382223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.699338 (E_RNA) where: Base-Base interactions energy: -391.461 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.117 local terms energy: -143.121513 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 9.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -469.184652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.184652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.753357 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -137.272 Base-Backbone interact. energy: 0.997 local terms energy: -134.599465 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -499.935131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.935131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.467826 (E_RNA) where: Base-Base interactions energy: -374.241 where: short stacking energy: -146.903 Base-Backbone interact. energy: -1.611 local terms energy: -134.616013 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -489.080692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.080692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.536137 (E_RNA) where: Base-Base interactions energy: -368.961 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.146 local terms energy: -126.429201 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -462.213838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.213838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.524798 (E_RNA) where: Base-Base interactions energy: -335.394 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.422 local terms energy: -134.708422 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 8.311 (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: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -423.777326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.777326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.043668 (E_RNA) where: Base-Base interactions energy: -306.488 where: short stacking energy: -115.068 Base-Backbone interact. energy: -1.538 local terms energy: -124.157465 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -437.689441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.689441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.664777 (E_RNA) where: Base-Base interactions energy: -318.385 where: short stacking energy: -115.684 Base-Backbone interact. energy: 1.121 local terms energy: -127.400282 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 6.975 (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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -407.738011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.738011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.112292 (E_RNA) where: Base-Base interactions energy: -300.759 where: short stacking energy: -119.994 Base-Backbone interact. energy: -0.586 local terms energy: -125.767172 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 19.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -513.456696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.456696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.362844 (E_RNA) where: Base-Base interactions energy: -383.361 where: short stacking energy: -142.969 Base-Backbone interact. energy: 0.299 local terms energy: -135.300723 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 4.906 (S_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: 17 Temperature: 0.950000 Total energy: -536.391039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.391039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587254 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -147.913 Base-Backbone interact. energy: 0.313 local terms energy: -139.694664 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -512.788829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.788829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.633442 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.649 local terms energy: -143.186592 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 12.845 (S_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: -509.551406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.551406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.712721 (E_RNA) where: Base-Base interactions energy: -373.849 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.626 local terms energy: -142.237547 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -40.285 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: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -466.472799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.472799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.860347 (E_RNA) where: Base-Base interactions energy: -347.252 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.260 local terms energy: -120.348929 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -36.911 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -476.532665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.532665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.049998 (E_RNA) where: Base-Base interactions energy: -349.152 where: short stacking energy: -125.483 Base-Backbone interact. energy: 1.618 local terms energy: -135.515657 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -490.433818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.433818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.057762 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.886 local terms energy: -113.013309 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -475.321368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.321368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.340945 (E_RNA) where: Base-Base interactions energy: -351.378 where: short stacking energy: -131.840 Base-Backbone interact. energy: 0.533 local terms energy: -128.496504 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -416.661590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.661590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.103574 (E_RNA) where: Base-Base interactions energy: -314.591 where: short stacking energy: -121.735 Base-Backbone interact. energy: 3.063 local terms energy: -114.575510 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 9.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -389.434611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.434611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.985180 (E_RNA) where: Base-Base interactions energy: -298.853 where: short stacking energy: -119.086 Base-Backbone interact. energy: 0.028 local terms energy: -109.160255 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 18.551 (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: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -544.205531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.205531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.743787 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.767 local terms energy: -144.625352 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.157 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: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -514.877448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.877448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.189231 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.442 local terms energy: -138.017806 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -505.550013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.550013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.272196 (E_RNA) where: Base-Base interactions energy: -372.506 where: short stacking energy: -141.223 Base-Backbone interact. energy: -1.230 local terms energy: -139.536510 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 7.722 (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: 18 Temperature: 1.050000 Total energy: -509.538564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.620362 (E_RNA) where: Base-Base interactions energy: -388.314 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.070 local terms energy: -132.236669 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 11.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -492.299400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.299400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.437943 (E_RNA) where: Base-Base interactions energy: -364.745 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.493 local terms energy: -136.200071 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -459.697722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.697722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.515471 (E_RNA) where: Base-Base interactions energy: -345.789 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.060 local terms energy: -120.666467 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -491.372082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.372082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.044303 (E_RNA) where: Base-Base interactions energy: -367.518 where: short stacking energy: -134.908 Base-Backbone interact. energy: -0.099 local terms energy: -125.427662 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 1.672 (S_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: 18 Temperature: 1.250000 Total energy: -482.828698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.828698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.432597 (E_RNA) where: Base-Base interactions energy: -355.288 where: short stacking energy: -138.144 Base-Backbone interact. energy: -0.074 local terms energy: -135.309259 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -393.626663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.626663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.509374 (E_RNA) where: Base-Base interactions energy: -302.324 where: short stacking energy: -118.856 Base-Backbone interact. energy: 0.421 local terms energy: -115.606710 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 23.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -408.118249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.118249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.778008 (E_RNA) where: Base-Base interactions energy: -299.268 where: short stacking energy: -115.291 Base-Backbone interact. energy: -0.104 local terms energy: -116.406490 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -27.018 Dist. restrs. and SS energy: 7.660 (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: 19 Temperature: 0.900000 Total energy: -544.109261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.109261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.596946 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.669 local terms energy: -147.296501 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -522.678158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.678158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.324511 (E_RNA) where: Base-Base interactions energy: -371.395 where: short stacking energy: -142.433 Base-Backbone interact. energy: -1.328 local terms energy: -156.602436 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -516.477352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.477352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.915860 (E_RNA) where: Base-Base interactions energy: -376.840 where: short stacking energy: -140.354 Base-Backbone interact. energy: -1.124 local terms energy: -143.952154 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -515.748985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.748985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.944616 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.087 local terms energy: -129.488680 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -489.788232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.788232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.278674 (E_RNA) where: Base-Base interactions energy: -363.408 where: short stacking energy: -140.312 Base-Backbone interact. energy: 0.247 local terms energy: -134.118053 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 7.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -514.984301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.984301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.681599 (E_RNA) where: Base-Base interactions energy: -373.351 where: short stacking energy: -138.022 Base-Backbone interact. energy: -0.013 local terms energy: -144.317414 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -466.578233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.578233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.977332 (E_RNA) where: Base-Base interactions energy: -341.262 where: short stacking energy: -126.568 Base-Backbone interact. energy: -0.048 local terms energy: -127.667187 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -404.852195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.852195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.978225 (E_RNA) where: Base-Base interactions energy: -308.754 where: short stacking energy: -130.246 Base-Backbone interact. energy: 5.064 local terms energy: -124.287939 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 23.126 (S_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: 19 Temperature: 1.300000 Total energy: -472.644214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.644214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.950517 (E_RNA) where: Base-Base interactions energy: -356.603 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.232 local terms energy: -122.115154 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 6.306 (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: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -428.257656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.257656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.065545 (E_RNA) where: Base-Base interactions energy: -324.243 where: short stacking energy: -112.332 Base-Backbone interact. energy: 2.767 local terms energy: -111.590033 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -30.147 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: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -553.104994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.104994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.446733 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -146.801 Base-Backbone interact. energy: 1.407 local terms energy: -156.217180 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -39.613 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: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -520.531920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.531920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.542841 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.474 local terms energy: -143.755031 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -518.561407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.561407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712727 (E_RNA) where: Base-Base interactions energy: -379.560 where: short stacking energy: -142.997 Base-Backbone interact. energy: -0.100 local terms energy: -150.052297 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 11.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -505.163851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.163851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.236090 (E_RNA) where: Base-Base interactions energy: -371.031 where: short stacking energy: -138.029 Base-Backbone interact. energy: -0.604 local terms energy: -136.600379 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -521.903769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.903769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.926356 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.220 local terms energy: -142.177069 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -480.367420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.367420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.601867 (E_RNA) where: Base-Base interactions energy: -343.245 where: short stacking energy: -129.661 Base-Backbone interact. energy: -1.177 local terms energy: -145.179327 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 9.234 (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: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -473.725676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.725676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.148077 (E_RNA) where: Base-Base interactions energy: -352.939 where: short stacking energy: -133.002 Base-Backbone interact. energy: -0.206 local terms energy: -129.003064 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -405.992036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.992036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.681010 (E_RNA) where: Base-Base interactions energy: -311.025 where: short stacking energy: -127.108 Base-Backbone interact. energy: 3.215 local terms energy: -121.871223 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 23.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -462.453388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.453388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.379714 (E_RNA) where: Base-Base interactions energy: -329.965 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.099 local terms energy: -136.316240 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -416.891209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.891209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.283335 (E_RNA) where: Base-Base interactions energy: -303.161 where: short stacking energy: -118.751 Base-Backbone interact. energy: 1.197 local terms energy: -121.319462 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -34.999 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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -549.973448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.973448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188546 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -148.559 Base-Backbone interact. energy: 0.627 local terms energy: -149.668763 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -529.760176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.760176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.780112 (E_RNA) where: Base-Base interactions energy: -384.597 where: short stacking energy: -151.270 Base-Backbone interact. energy: -0.974 local terms energy: -150.209058 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.488209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.488209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.063109 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.059 local terms energy: -153.771191 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -528.195555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.195555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.622511 (E_RNA) where: Base-Base interactions energy: -401.205 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.405 local terms energy: -127.011953 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -22.244 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -37.649 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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -503.808641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.808641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.102074 (E_RNA) where: Base-Base interactions energy: -374.826 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.874 local terms energy: -135.401835 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -480.383523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.383523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.693847 (E_RNA) where: Base-Base interactions energy: -350.999 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.521 local terms energy: -138.174128 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 9.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -483.262325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.072500 (E_RNA) where: Base-Base interactions energy: -369.521 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.148 local terms energy: -118.403191 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -483.507565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.507565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836485 (E_RNA) where: Base-Base interactions energy: -350.390 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.250 local terms energy: -141.259656 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 8.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -403.825150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.825150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.855712 (E_RNA) where: Base-Base interactions energy: -289.237 where: short stacking energy: -128.180 Base-Backbone interact. energy: -0.447 local terms energy: -141.171681 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 27.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -405.186451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.186451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.170628 (E_RNA) where: Base-Base interactions energy: -302.758 where: short stacking energy: -108.905 Base-Backbone interact. energy: -0.041 local terms energy: -106.478959 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -553.167205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.167205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355378 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -148.365 Base-Backbone interact. energy: -0.730 local terms energy: -151.347147 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -38.307 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: 22 Temperature: 0.950000 Total energy: -534.268146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.268146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.317298 (E_RNA) where: Base-Base interactions energy: -387.579 where: short stacking energy: -144.779 Base-Backbone interact. energy: 0.252 local terms energy: -152.990038 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 6.049 (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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -532.996206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.999231 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -148.347 Base-Backbone interact. energy: 1.981 local terms energy: -145.118903 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -38.045 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -503.575832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.575832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.238942 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.264 local terms energy: -133.201401 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 12.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -519.695148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.695148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.346966 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -150.757 Base-Backbone interact. energy: -1.244 local terms energy: -132.843913 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -39.054 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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -485.678802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.678802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.721237 (E_RNA) where: Base-Base interactions energy: -355.834 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.440 local terms energy: -139.447090 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -482.405090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.405090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.334666 (E_RNA) where: Base-Base interactions energy: -359.804 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.233 local terms energy: -128.297057 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -41.775 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: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -484.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.013912 (E_RNA) where: Base-Base interactions energy: -368.360 where: short stacking energy: -140.880 Base-Backbone interact. energy: 0.407 local terms energy: -122.852203 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.792 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -419.266937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.266937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.905642 (E_RNA) where: Base-Base interactions energy: -309.464 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.153 local terms energy: -117.038603 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -376.193506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.193506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.095928 (E_RNA) where: Base-Base interactions energy: -274.492 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.443 local terms energy: -124.160305 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -33.148 Dist. restrs. and SS energy: 22.902 (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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -551.950326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.408550 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.572 local terms energy: -149.064231 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -544.204880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.204880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.450432 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -148.529 Base-Backbone interact. energy: 3.100 local terms energy: -148.712293 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -36.635 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -518.945111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.237171 (E_RNA) where: Base-Base interactions energy: -370.407 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.081 local terms energy: -158.749313 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 10.292 (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: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -530.249190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.249190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.963465 (E_RNA) where: Base-Base interactions energy: -396.430 where: short stacking energy: -146.573 Base-Backbone interact. energy: 2.707 local terms energy: -138.240432 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -492.717566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.717566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.012861 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -147.347 Base-Backbone interact. energy: -0.005 local terms energy: -123.583956 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 10.295 (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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -486.092786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.092786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.960752 (E_RNA) where: Base-Base interactions energy: -362.353 where: short stacking energy: -131.674 Base-Backbone interact. energy: -0.087 local terms energy: -127.520873 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -474.295860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.295860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.428347 (E_RNA) where: Base-Base interactions energy: -352.645 where: short stacking energy: -125.423 Base-Backbone interact. energy: -0.906 local terms energy: -128.878046 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 8.132 (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: 23 Temperature: 1.250000 Total energy: -450.079476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.079476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.348873 (E_RNA) where: Base-Base interactions energy: -331.971 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.120 local terms energy: -124.933309 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -399.851910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.851910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.804572 (E_RNA) where: Base-Base interactions energy: -302.352 where: short stacking energy: -111.764 Base-Backbone interact. energy: 0.486 local terms energy: -105.184011 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -324.867402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.867402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.672639 (E_RNA) where: Base-Base interactions energy: -243.854 where: short stacking energy: -96.668 Base-Backbone interact. energy: -0.279 local terms energy: -96.539847 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 15.805 (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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -554.845557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.845557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.056033 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -155.245 Base-Backbone interact. energy: 1.230 local terms energy: -143.887186 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -554.983722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298359 (E_RNA) where: Base-Base interactions energy: -402.155 where: short stacking energy: -154.623 Base-Backbone interact. energy: 0.073 local terms energy: -154.216217 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -519.340960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.941614 (E_RNA) where: Base-Base interactions energy: -387.158 where: short stacking energy: -143.677 Base-Backbone interact. energy: -0.765 local terms energy: -135.018778 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 3.601 (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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -494.172457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.172457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.029811 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.535 local terms energy: -139.475766 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 8.857 (S_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: -526.047025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.047025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.184427 (E_RNA) where: Base-Base interactions energy: -388.365 where: short stacking energy: -149.246 Base-Backbone interact. energy: -0.006 local terms energy: -150.813120 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 13.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -505.971839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.971839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.183035 (E_RNA) where: Base-Base interactions energy: -377.818 where: short stacking energy: -143.122 Base-Backbone interact. energy: 0.004 local terms energy: -131.368800 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 3.211 (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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -478.017256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.017256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.831058 (E_RNA) where: Base-Base interactions energy: -349.210 where: short stacking energy: -131.408 Base-Backbone interact. energy: -1.390 local terms energy: -132.230822 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 4.814 (S_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: 24 Temperature: 1.250000 Total energy: -542.954559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.954559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.195401 (E_RNA) where: Base-Base interactions energy: -405.195 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.042 local terms energy: -140.548951 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -353.957341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.957341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.684166 (E_RNA) where: Base-Base interactions energy: -263.027 where: short stacking energy: -100.395 Base-Backbone interact. energy: 0.120 local terms energy: -115.777709 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: 24.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -385.498143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.498143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.927573 (E_RNA) where: Base-Base interactions energy: -285.240 where: short stacking energy: -106.889 Base-Backbone interact. energy: 1.185 local terms energy: -109.872102 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 8.429 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -564.913678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.913678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418588 (E_RNA) where: Base-Base interactions energy: -406.911 where: short stacking energy: -147.191 Base-Backbone interact. energy: -1.273 local terms energy: -157.234940 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -38.390 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: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -546.224128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.224128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040814 (E_RNA) where: Base-Base interactions energy: -398.056 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.745 local terms energy: -149.239441 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -530.409740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.409740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108809 (E_RNA) where: Base-Base interactions energy: -393.734 where: short stacking energy: -144.302 Base-Backbone interact. energy: 1.560 local terms energy: -139.935652 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -501.649562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.649562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.236540 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -137.019 Base-Backbone interact. energy: -0.776 local terms energy: -138.634543 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 5.587 (S_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: 25 Temperature: 1.100000 Total energy: -520.656687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.656687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.160210 (E_RNA) where: Base-Base interactions energy: -384.538 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.007 local terms energy: -148.614578 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 12.504 (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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -469.051538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.051538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.383735 (E_RNA) where: Base-Base interactions energy: -344.409 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.397 local terms energy: -129.149186 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -501.699554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.699554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.073764 (E_RNA) where: Base-Base interactions energy: -377.061 where: short stacking energy: -140.441 Base-Backbone interact. energy: 2.057 local terms energy: -130.070525 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -555.648042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.648042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895161 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.126 local terms energy: -141.971990 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -388.795530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.795530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.770806 (E_RNA) where: Base-Base interactions energy: -290.936 where: short stacking energy: -110.717 Base-Backbone interact. energy: 0.803 local terms energy: -115.637985 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 16.975 (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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -388.561568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.561568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.008650 (E_RNA) where: Base-Base interactions energy: -282.473 where: short stacking energy: -115.848 Base-Backbone interact. energy: 0.435 local terms energy: -124.970851 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 18.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -559.327717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.327717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.750649 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -142.787 Base-Backbone interact. energy: -1.670 local terms energy: -156.471096 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -557.167599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.167599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.396102 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -150.508 Base-Backbone interact. energy: 0.743 local terms energy: -147.151709 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -40.635 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: 26 Temperature: 1.000000 Total energy: -518.323023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.323023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.306648 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -143.723 Base-Backbone interact. energy: -0.839 local terms energy: -144.388998 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 4.984 (S_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: 26 Temperature: 1.050000 Total energy: -520.446101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.446101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.478426 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -137.720 Base-Backbone interact. energy: -1.642 local terms energy: -140.426850 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -488.189044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.189044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.195860 (E_RNA) where: Base-Base interactions energy: -360.172 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.332 local terms energy: -138.492379 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 8.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -520.695374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.695374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.533102 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.002 local terms energy: -146.547811 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 12.838 (S_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: 26 Temperature: 1.200000 Total energy: -561.230180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.230180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.535201 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.007 local terms energy: -149.171097 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -476.161221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.161221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.850474 (E_RNA) where: Base-Base interactions energy: -351.999 where: short stacking energy: -146.929 Base-Backbone interact. energy: 1.640 local terms energy: -130.491288 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -412.630718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.630718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.445473 (E_RNA) where: Base-Base interactions energy: -310.276 where: short stacking energy: -111.805 Base-Backbone interact. energy: -0.094 local terms energy: -109.511732 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -32.476 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -367.893347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.893347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.509316 (E_RNA) where: Base-Base interactions energy: -268.451 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.278 local terms energy: -116.780594 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 17.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -556.960785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.960785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.496219 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -144.548 Base-Backbone interact. energy: 1.053 local terms energy: -155.821168 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -562.549692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.549692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.993217 (E_RNA) where: Base-Base interactions energy: -409.155 where: short stacking energy: -151.734 Base-Backbone interact. energy: 1.503 local terms energy: -156.340443 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -508.315733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.315733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.715531 (E_RNA) where: Base-Base interactions energy: -366.028 where: short stacking energy: -140.585 Base-Backbone interact. energy: -1.452 local terms energy: -147.235253 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 6.400 (S_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: 27 Temperature: 1.050000 Total energy: -517.188477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.188477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.365300 (E_RNA) where: Base-Base interactions energy: -383.794 where: short stacking energy: -136.653 Base-Backbone interact. energy: -1.310 local terms energy: -133.261586 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -499.189123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.189123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.701702 (E_RNA) where: Base-Base interactions energy: -375.653 where: short stacking energy: -142.560 Base-Backbone interact. energy: 1.280 local terms energy: -129.328047 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -573.640947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.953438 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.001 local terms energy: -146.866790 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -518.305926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.305926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.660363 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.053 local terms energy: -143.183079 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 13.354 (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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -474.840813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.840813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.088792 (E_RNA) where: Base-Base interactions energy: -348.734 where: short stacking energy: -128.990 Base-Backbone interact. energy: -0.160 local terms energy: -130.195602 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -400.129136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.129136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.856251 (E_RNA) where: Base-Base interactions energy: -289.832 where: short stacking energy: -104.966 Base-Backbone interact. energy: 1.951 local terms energy: -118.975386 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -351.811850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.811850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.154508 (E_RNA) where: Base-Base interactions energy: -266.340 where: short stacking energy: -98.128 Base-Backbone interact. energy: 0.745 local terms energy: -107.558766 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 21.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -565.069137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.069137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.569607 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -150.303 Base-Backbone interact. energy: -1.244 local terms energy: -149.928992 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -27.464 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -560.882184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.882184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.518294 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.056 local terms energy: -154.793698 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -40.088 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -536.510569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.510569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.079270 (E_RNA) where: Base-Base interactions energy: -395.887 where: short stacking energy: -148.465 Base-Backbone interact. energy: -1.562 local terms energy: -141.630736 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -506.796578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.796578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.277675 (E_RNA) where: Base-Base interactions energy: -371.446 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.334 local terms energy: -146.497193 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -37.697 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: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -573.160492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.571082 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.001 local terms energy: -158.022384 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -507.723252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.723252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.817588 (E_RNA) where: Base-Base interactions energy: -374.760 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.918 local terms energy: -143.140033 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 11.094 (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: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -514.819307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.819307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.195925 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.399 local terms energy: -137.497167 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 15.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -476.562538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.562538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.152797 (E_RNA) where: Base-Base interactions energy: -346.597 where: short stacking energy: -132.623 Base-Backbone interact. energy: -1.794 local terms energy: -134.341542 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -378.016460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.016460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.863681 (E_RNA) where: Base-Base interactions energy: -299.600 where: short stacking energy: -114.514 Base-Backbone interact. energy: 0.267 local terms energy: -100.530900 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 21.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -394.080192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.080192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.750577 (E_RNA) where: Base-Base interactions energy: -292.427 where: short stacking energy: -121.566 Base-Backbone interact. energy: 0.575 local terms energy: -115.899191 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 13.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -562.700040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011844 (E_RNA) where: Base-Base interactions energy: -423.104 where: short stacking energy: -155.251 Base-Backbone interact. energy: 0.048 local terms energy: -139.955394 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -39.847 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -558.461613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.461613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661232 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -148.354 Base-Backbone interact. energy: -1.306 local terms energy: -145.864214 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -545.060008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.060008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.706640 (E_RNA) where: Base-Base interactions energy: -401.760 where: short stacking energy: -148.930 Base-Backbone interact. energy: -1.000 local terms energy: -144.945988 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -42.668 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: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -581.383110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.383110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698145 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.003 local terms energy: -154.779474 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -493.163108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.163108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.793670 (E_RNA) where: Base-Base interactions energy: -356.074 where: short stacking energy: -136.415 Base-Backbone interact. energy: -1.613 local terms energy: -143.106716 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 7.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -522.075439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.075439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.030757 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.041 local terms energy: -154.933901 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 15.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -485.749405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.749405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.386877 (E_RNA) where: Base-Base interactions energy: -359.825 where: short stacking energy: -132.131 Base-Backbone interact. energy: -0.673 local terms energy: -138.609760 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -480.121845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.121845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.070090 (E_RNA) where: Base-Base interactions energy: -352.991 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.730 local terms energy: -134.539704 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -378.707886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.707886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.671222 (E_RNA) where: Base-Base interactions energy: -296.837 where: short stacking energy: -118.690 Base-Backbone interact. energy: 1.572 local terms energy: -113.406587 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 29.963 (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: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -396.742267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.742267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.854428 (E_RNA) where: Base-Base interactions energy: -308.756 where: short stacking energy: -105.242 Base-Backbone interact. energy: 2.499 local terms energy: -104.164918 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 13.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -555.844914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.844914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.679833 (E_RNA) where: Base-Base interactions energy: -406.297 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.975 local terms energy: -149.407686 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -42.586 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -549.897255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.897255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.755134 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -149.628 Base-Backbone interact. energy: 2.048 local terms energy: -152.740316 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -594.989946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.989946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.328869 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.002 local terms energy: -169.654194 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -531.865442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.865442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.021774 (E_RNA) where: Base-Base interactions energy: -385.980 where: short stacking energy: -141.864 Base-Backbone interact. energy: -0.692 local terms energy: -149.349738 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 4.156 (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: 30 Temperature: 1.100000 Total energy: -523.044745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.044745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.034758 (E_RNA) where: Base-Base interactions energy: -383.598 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.328 local terms energy: -150.108634 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 10.990 (S_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: -499.207978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.207978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.033927 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -142.645 Base-Backbone interact. energy: -0.944 local terms energy: -124.261832 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -485.104898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.104898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.710759 (E_RNA) where: Base-Base interactions energy: -350.374 where: short stacking energy: -136.380 Base-Backbone interact. energy: -0.035 local terms energy: -138.394781 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -32.402 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -473.404228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.404228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.101435 (E_RNA) where: Base-Base interactions energy: -354.272 where: short stacking energy: -135.689 Base-Backbone interact. energy: 0.696 local terms energy: -127.734320 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -390.034355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.034355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.884131 (E_RNA) where: Base-Base interactions energy: -284.425 where: short stacking energy: -112.290 Base-Backbone interact. energy: -0.869 local terms energy: -122.590289 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -28.480 Dist. restrs. and SS energy: 17.850 (S_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: 30 Temperature: 1.350000 Total energy: -387.325744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.325744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.366196 (E_RNA) where: Base-Base interactions energy: -290.119 where: short stacking energy: -99.868 Base-Backbone interact. energy: -1.401 local terms energy: -101.135026 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -558.298490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.298490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.252543 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -153.171 Base-Backbone interact. energy: 1.106 local terms energy: -153.314549 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -602.686004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935165 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.001 local terms energy: -167.672355 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -51.679 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -554.693309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.693309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166347 (E_RNA) where: Base-Base interactions energy: -410.456 where: short stacking energy: -154.687 Base-Backbone interact. energy: -1.280 local terms energy: -143.429972 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -40.473 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: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -522.986312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.986312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.370278 (E_RNA) where: Base-Base interactions energy: -378.209 where: short stacking energy: -143.863 Base-Backbone interact. energy: -1.073 local terms energy: -148.088340 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 4.384 (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: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -538.215099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.775360 (E_RNA) where: Base-Base interactions energy: -399.386 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.003 local terms energy: -151.386998 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 12.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -493.547053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.547053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.886523 (E_RNA) where: Base-Base interactions energy: -360.696 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.164 local terms energy: -139.026266 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 6.339 (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: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -476.246857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.246857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.937222 (E_RNA) where: Base-Base interactions energy: -360.980 where: short stacking energy: -135.734 Base-Backbone interact. energy: -0.859 local terms energy: -121.097484 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 6.690 (S_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: 31 Temperature: 1.250000 Total energy: -484.998701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.998701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.351782 (E_RNA) where: Base-Base interactions energy: -371.342 where: short stacking energy: -146.207 Base-Backbone interact. energy: 1.172 local terms energy: -119.875286 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -373.031166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.031166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.145043 (E_RNA) where: Base-Base interactions energy: -277.823 where: short stacking energy: -103.330 Base-Backbone interact. energy: -0.309 local terms energy: -114.013097 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -30.023 Dist. restrs. and SS energy: 19.114 (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: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -359.024338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.024338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.455407 (E_RNA) where: Base-Base interactions energy: -263.732 where: short stacking energy: -101.873 Base-Backbone interact. energy: -0.434 local terms energy: -107.290141 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 12.431 (S_DIST_RNA) chem. 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: -616.078361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.078361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.297832 (E_RNA) where: Base-Base interactions energy: -449.712 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.002 local terms energy: -166.583803 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -549.793194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.793194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.302188 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.199 local terms energy: -144.281662 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -538.400623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.400623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479721 (E_RNA) where: Base-Base interactions energy: -396.089 where: short stacking energy: -144.193 Base-Backbone interact. energy: -1.355 local terms energy: -143.035302 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -556.996984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.996984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.220322 (E_RNA) where: Base-Base interactions energy: -406.972 where: short stacking energy: -150.668 Base-Backbone interact. energy: -1.867 local terms energy: -148.381513 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -42.668 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: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -530.174759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.174759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941946 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.209 local terms energy: -153.110348 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 15.767 (S_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: 32 Temperature: 1.150000 Total energy: -485.748199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.748199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.350905 (E_RNA) where: Base-Base interactions energy: -361.839 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.220 local terms energy: -129.291177 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -495.015959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.015959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.106583 (E_RNA) where: Base-Base interactions energy: -363.429 where: short stacking energy: -135.625 Base-Backbone interact. energy: -0.094 local terms energy: -136.583205 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -484.654203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.654203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.737060 (E_RNA) where: Base-Base interactions energy: -354.932 where: short stacking energy: -139.605 Base-Backbone interact. energy: -1.363 local terms energy: -135.442361 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 7.083 (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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -345.176802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.176802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.593966 (E_RNA) where: Base-Base interactions energy: -256.936 where: short stacking energy: -90.967 Base-Backbone interact. energy: 7.216 local terms energy: -106.873539 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 11.417 (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: 32 Temperature: 1.350000 Total energy: -389.764181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.764181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.573208 (E_RNA) where: Base-Base interactions energy: -299.522 where: short stacking energy: -121.469 Base-Backbone interact. energy: 6.573 local terms energy: -116.624961 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 19.809 (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: 33 Temperature: 0.900000 Total energy: -607.001040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.001040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.287896 (E_RNA) where: Base-Base interactions energy: -444.202 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.001 local terms energy: -163.084759 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -47.829 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -546.567903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.567903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.079474 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -148.835 Base-Backbone interact. energy: -1.176 local terms energy: -138.317303 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -40.200 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: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -543.337897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.757134 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -143.756 Base-Backbone interact. energy: -0.877 local terms energy: -143.861013 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -37.612 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -531.658749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.658749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.902596 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.000 local terms energy: -156.644657 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 12.244 (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: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -538.796371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.796371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.980750 (E_RNA) where: Base-Base interactions energy: -411.048 where: short stacking energy: -153.683 Base-Backbone interact. energy: 2.436 local terms energy: -130.369055 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -39.307 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -479.499648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.499648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.389879 (E_RNA) where: Base-Base interactions energy: -351.285 where: short stacking energy: -133.740 Base-Backbone interact. energy: -0.081 local terms energy: -131.023684 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 2.890 (S_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: 33 Temperature: 1.200000 Total energy: -491.014426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.014426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.917740 (E_RNA) where: Base-Base interactions energy: -361.163 where: short stacking energy: -138.655 Base-Backbone interact. energy: -0.728 local terms energy: -133.025850 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -482.325728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.325728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.676724 (E_RNA) where: Base-Base interactions energy: -355.701 where: short stacking energy: -138.575 Base-Backbone interact. energy: -0.388 local terms energy: -130.587727 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -341.490688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.490688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.278226 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -89.090 Base-Backbone interact. energy: -0.149 local terms energy: -104.927429 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -369.191132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.191132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.850801 (E_RNA) where: Base-Base interactions energy: -290.541 where: short stacking energy: -112.093 Base-Backbone interact. energy: 1.766 local terms energy: -103.075565 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 22.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -614.453148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.453148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.732751 (E_RNA) where: Base-Base interactions energy: -444.864 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.001 local terms energy: -169.867155 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -542.789777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.657335 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -152.484 Base-Backbone interact. energy: 0.018 local terms energy: -135.464437 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -540.883799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.883799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.934640 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -159.370 Base-Backbone interact. energy: 0.465 local terms energy: -149.202084 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 13.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -529.148870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.148870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.420588 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -151.680 Base-Backbone interact. energy: 2.142 local terms energy: -137.762837 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -540.598539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.598539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.218394 (E_RNA) where: Base-Base interactions energy: -399.169 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.310 local terms energy: -141.739541 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -39.553 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: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -480.382345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.382345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.610960 (E_RNA) where: Base-Base interactions energy: -358.635 where: short stacking energy: -139.456 Base-Backbone interact. energy: 0.100 local terms energy: -127.076268 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 5.229 (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: 34 Temperature: 1.200000 Total energy: -506.992915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.992915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.294269 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -139.190 Base-Backbone interact. energy: -1.460 local terms energy: -132.171940 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -473.121964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.121964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.593241 (E_RNA) where: Base-Base interactions energy: -352.857 where: short stacking energy: -136.973 Base-Backbone interact. energy: -1.293 local terms energy: -127.443407 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -376.719766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.719766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.689451 (E_RNA) where: Base-Base interactions energy: -280.378 where: short stacking energy: -107.036 Base-Backbone interact. energy: 2.399 local terms energy: -118.710410 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 19.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -322.952901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.952901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.661944 (E_RNA) where: Base-Base interactions energy: -239.231 where: short stacking energy: -102.629 Base-Backbone interact. energy: -0.107 local terms energy: -102.456116 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 15.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.132 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -611.824392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.824392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.022332 (E_RNA) where: Base-Base interactions energy: -447.804 where: short stacking energy: -176.301 Base-Backbone interact. energy: -0.206 local terms energy: -164.013202 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.491 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: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -540.058148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.058148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.511527 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -146.319 Base-Backbone interact. energy: 2.222 local terms energy: -148.922471 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -533.465976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.465976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.391535 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.002 local terms energy: -145.735124 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 11.926 (S_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: 35 Temperature: 1.050000 Total energy: -536.532298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.532298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.061859 (E_RNA) where: Base-Base interactions energy: -396.537 where: short stacking energy: -145.928 Base-Backbone interact. energy: 0.845 local terms energy: -141.369679 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -530.302552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.302552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.604185 (E_RNA) where: Base-Base interactions energy: -381.907 where: short stacking energy: -140.631 Base-Backbone interact. energy: -0.178 local terms energy: -148.519795 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -528.321791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.321791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.224169 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -141.048 Base-Backbone interact. energy: 0.571 local terms energy: -135.937504 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -38.246 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -482.042794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.042794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.162632 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -139.916 Base-Backbone interact. energy: 1.155 local terms energy: -126.868888 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -471.212745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.212745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.214942 (E_RNA) where: Base-Base interactions energy: -355.493 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.722 local terms energy: -118.999579 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -385.973760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.973760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.085582 (E_RNA) where: Base-Base interactions energy: -296.404 where: short stacking energy: -117.753 Base-Backbone interact. energy: 0.027 local terms energy: -108.708773 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 19.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -316.444440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.444440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.837204 (E_RNA) where: Base-Base interactions energy: -233.793 where: short stacking energy: -82.595 Base-Backbone interact. energy: 0.530 local terms energy: -100.573929 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 17.393 (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: 36 Temperature: 0.900000 Total energy: -612.287669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.287669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.441361 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.042 local terms energy: -171.493148 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -533.525589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.525589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.659861 (E_RNA) where: Base-Base interactions energy: -390.713 where: short stacking energy: -147.091 Base-Backbone interact. energy: -1.493 local terms energy: -147.453908 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 6.134 (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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -548.205030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923275 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -155.196 Base-Backbone interact. energy: 1.538 local terms energy: -145.667330 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -40.305 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: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -535.647924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.647924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.099509 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -157.519 Base-Backbone interact. energy: -0.123 local terms energy: -149.193391 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -537.005606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.005606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486996 (E_RNA) where: Base-Base interactions energy: -397.943 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.582 local terms energy: -138.962248 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -516.231176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.231176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.702970 (E_RNA) where: Base-Base interactions energy: -377.389 where: short stacking energy: -134.890 Base-Backbone interact. energy: 0.139 local terms energy: -139.453413 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -35.500 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: 36 Temperature: 1.200000 Total energy: -473.452090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.452090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.186950 (E_RNA) where: Base-Base interactions energy: -335.771 where: short stacking energy: -121.192 Base-Backbone interact. energy: -0.006 local terms energy: -141.410445 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -40.498 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: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -468.984600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.984600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.346719 (E_RNA) where: Base-Base interactions energy: -349.916 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.008 local terms energy: -122.422866 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 3.362 (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: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -387.298377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.235116 (E_RNA) where: Base-Base interactions energy: -294.755 where: short stacking energy: -112.637 Base-Backbone interact. energy: -0.091 local terms energy: -109.389299 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 16.937 (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: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -371.613717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.613717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.881538 (E_RNA) where: Base-Base interactions energy: -293.561 where: short stacking energy: -103.076 Base-Backbone interact. energy: 1.061 local terms energy: -91.381717 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 12.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -606.753324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.753324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.944479 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -174.658 Base-Backbone interact. energy: -0.305 local terms energy: -172.121286 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -52.634 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -570.048695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.048695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498284 (E_RNA) where: Base-Base interactions energy: -416.801 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.153 local terms energy: -153.544494 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -529.494766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.494766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442456 (E_RNA) where: Base-Base interactions energy: -393.193 where: short stacking energy: -143.956 Base-Backbone interact. energy: 1.696 local terms energy: -139.945603 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.948 (S_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: 37 Temperature: 1.050000 Total energy: -532.635588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.635588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.769335 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -148.500 Base-Backbone interact. energy: -0.816 local terms energy: -134.629744 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -516.463143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.463143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.299397 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.002 local terms energy: -140.946200 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 11.836 (S_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: -519.119020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.119020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.297111 (E_RNA) where: Base-Base interactions energy: -381.036 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.101 local terms energy: -139.159631 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -473.216521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.216521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.308352 (E_RNA) where: Base-Base interactions energy: -347.249 where: short stacking energy: -130.819 Base-Backbone interact. energy: -1.569 local terms energy: -131.489789 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -36.903 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -477.725599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.725599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.974681 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.091 local terms energy: -119.106910 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 2.249 (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: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -383.890761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.890761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.719939 (E_RNA) where: Base-Base interactions energy: -282.642 where: short stacking energy: -111.984 Base-Backbone interact. energy: -0.980 local terms energy: -118.097055 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 17.829 (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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -406.956125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.956125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.714485 (E_RNA) where: Base-Base interactions energy: -298.318 where: short stacking energy: -107.413 Base-Backbone interact. energy: -0.234 local terms energy: -118.162404 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. 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: -615.405231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.405231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.521635 (E_RNA) where: Base-Base interactions energy: -447.650 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.008 local terms energy: -167.864216 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -50.401 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -547.500175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.500175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.863013 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.915 local terms energy: -137.146822 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -38.672 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: 6 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -527.113404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.113404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.264038 (E_RNA) where: Base-Base interactions energy: -379.675 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.674 local terms energy: -148.231300 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -534.099192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.099192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.183916 (E_RNA) where: Base-Base interactions energy: -388.536 where: short stacking energy: -141.958 Base-Backbone interact. energy: -0.675 local terms energy: -146.972812 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 2.085 (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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -535.091562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.091562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.274561 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -148.490 Base-Backbone interact. energy: -0.847 local terms energy: -131.339718 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -37.307 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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -515.399384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.399384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.786825 (E_RNA) where: Base-Base interactions energy: -380.027 where: short stacking energy: -139.961 Base-Backbone interact. energy: -0.088 local terms energy: -149.672150 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -43.722 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: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -477.186894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.186894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.421242 (E_RNA) where: Base-Base interactions energy: -350.339 where: short stacking energy: -131.085 Base-Backbone interact. energy: 0.468 local terms energy: -128.551047 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -466.484238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.484238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.577714 (E_RNA) where: Base-Base interactions energy: -365.918 where: short stacking energy: -134.277 Base-Backbone interact. energy: 0.658 local terms energy: -107.316916 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -455.712395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.712395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.611004 (E_RNA) where: Base-Base interactions energy: -343.036 where: short stacking energy: -135.776 Base-Backbone interact. energy: 3.028 local terms energy: -119.602634 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -369.338716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.338716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.649065 (E_RNA) where: Base-Base interactions energy: -269.963 where: short stacking energy: -97.684 Base-Backbone interact. energy: 2.545 local terms energy: -123.230537 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 21.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -601.066031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.066031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301191 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.001 local terms energy: -167.872446 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -559.989727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.989727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.739163 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -153.619 Base-Backbone interact. energy: -1.486 local terms energy: -151.108352 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -37.211 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: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -527.778263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.778263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.933345 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.790 local terms energy: -137.745216 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -540.084818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.084818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.502635 (E_RNA) where: Base-Base interactions energy: -398.512 where: short stacking energy: -148.809 Base-Backbone interact. energy: 0.909 local terms energy: -142.899397 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -517.281057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.281057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.247531 (E_RNA) where: Base-Base interactions energy: -382.379 where: short stacking energy: -139.803 Base-Backbone interact. energy: -0.655 local terms energy: -136.213316 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 1.966 (S_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: 39 Temperature: 1.150000 Total energy: -527.293890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.651292 (E_RNA) where: Base-Base interactions energy: -395.619 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.007 local terms energy: -146.025919 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 14.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -475.962909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.962909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.926886 (E_RNA) where: Base-Base interactions energy: -351.379 where: short stacking energy: -134.713 Base-Backbone interact. energy: 1.632 local terms energy: -129.179434 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -458.557974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.557974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.251356 (E_RNA) where: Base-Base interactions energy: -333.331 where: short stacking energy: -132.274 Base-Backbone interact. energy: -1.498 local terms energy: -132.422649 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -494.248626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.248626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.353555 (E_RNA) where: Base-Base interactions energy: -364.582 where: short stacking energy: -135.214 Base-Backbone interact. energy: -1.850 local terms energy: -128.921430 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -36.181 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: 39 Temperature: 1.350000 Total energy: -386.553687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.553687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.357299 (E_RNA) where: Base-Base interactions energy: -295.911 where: short stacking energy: -117.816 Base-Backbone interact. energy: 2.195 local terms energy: -121.641759 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 28.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -604.260859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.260859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.426774 (E_RNA) where: Base-Base interactions energy: -446.132 where: short stacking energy: -174.450 Base-Backbone interact. energy: -0.006 local terms energy: -158.289480 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -559.566730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.566730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.998673 (E_RNA) where: Base-Base interactions energy: -408.369 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.260 local terms energy: -151.369441 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -39.964 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: 40 Temperature: 1.000000 Total energy: -553.429112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.429112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873925 (E_RNA) where: Base-Base interactions energy: -397.786 where: short stacking energy: -145.620 Base-Backbone interact. energy: 3.469 local terms energy: -159.556721 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -40.518 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -541.599319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.599319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766350 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.736 local terms energy: -150.122470 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -42.883 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: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -521.989538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.989538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.016598 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -141.200 Base-Backbone interact. energy: -1.804 local terms energy: -147.612562 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 3.027 (S_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: -526.594649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.594649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.373642 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.095 local terms energy: -141.035784 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -45.881 Dist. restrs. and SS energy: 13.779 (S_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: 40 Temperature: 1.200000 Total energy: -483.172965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.172965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049832 (E_RNA) where: Base-Base interactions energy: -352.181 where: short stacking energy: -133.848 Base-Backbone interact. energy: 0.116 local terms energy: -134.984724 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -466.130190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.130190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.787901 (E_RNA) where: Base-Base interactions energy: -352.065 where: short stacking energy: -132.493 Base-Backbone interact. energy: 1.016 local terms energy: -124.739258 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -488.277227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.277227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.166411 (E_RNA) where: Base-Base interactions energy: -359.673 where: short stacking energy: -134.857 Base-Backbone interact. energy: -0.099 local terms energy: -131.393615 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -374.200957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.200957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.602070 (E_RNA) where: Base-Base interactions energy: -286.172 where: short stacking energy: -113.945 Base-Backbone interact. energy: 0.736 local terms energy: -107.165673 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 18.401 (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: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -613.649762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.649762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.801592 (E_RNA) where: Base-Base interactions energy: -450.896 where: short stacking energy: -176.038 Base-Backbone interact. energy: -0.001 local terms energy: -162.904436 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.444 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -555.628364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.628364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.783524 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -151.702 Base-Backbone interact. energy: 3.222 local terms energy: -149.356687 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -39.245 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -546.383993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.383993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328979 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -147.459 Base-Backbone interact. energy: -1.881 local terms energy: -148.723264 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -518.457785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.457785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.341561 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.876 local terms energy: -124.310589 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -526.270882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.270882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.807622 (E_RNA) where: Base-Base interactions energy: -391.594 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.629 local terms energy: -136.585182 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 2.537 (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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -492.042843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.042843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.443618 (E_RNA) where: Base-Base interactions energy: -375.574 where: short stacking energy: -135.020 Base-Backbone interact. energy: 1.490 local terms energy: -121.359947 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -506.726105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.726105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.355301 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.010 local terms energy: -136.619409 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 13.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -516.641903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.641903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.291523 (E_RNA) where: Base-Base interactions energy: -388.488 where: short stacking energy: -141.195 Base-Backbone interact. energy: 0.262 local terms energy: -129.065497 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -35.684 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: 9, replica: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -470.020744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.020744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.016790 (E_RNA) where: Base-Base interactions energy: -354.288 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.800 local terms energy: -118.928630 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -359.792625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.792625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.314417 (E_RNA) where: Base-Base interactions energy: -276.892 where: short stacking energy: -107.808 Base-Backbone interact. energy: -0.962 local terms energy: -104.460302 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: 22.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -608.699440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.699440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.726802 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.008 local terms energy: -166.062751 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -553.889309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.889309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.135594 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -152.617 Base-Backbone interact. energy: -1.905 local terms energy: -145.829041 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -538.765609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.765609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.791203 (E_RNA) where: Base-Base interactions energy: -395.556 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.571 local terms energy: -144.664000 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -546.716723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.716723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.521319 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -144.117 Base-Backbone interact. energy: 5.314 local terms energy: -153.756850 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -40.128 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -529.442759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.442759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.378635 (E_RNA) where: Base-Base interactions energy: -391.301 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.721 local terms energy: -139.356435 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -42.690 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: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -488.088674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.088674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.190052 (E_RNA) where: Base-Base interactions energy: -354.751 where: short stacking energy: -127.694 Base-Backbone interact. energy: 0.238 local terms energy: -136.676318 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -503.155467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.155467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.895228 (E_RNA) where: Base-Base interactions energy: -376.121 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.425 local terms energy: -130.348743 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -500.908556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.908556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.316346 (E_RNA) where: Base-Base interactions energy: -367.497 where: short stacking energy: -145.474 Base-Backbone interact. energy: 1.956 local terms energy: -147.775516 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 12.408 (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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -438.858111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.858111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.781136 (E_RNA) where: Base-Base interactions energy: -325.526 where: short stacking energy: -125.201 Base-Backbone interact. energy: -0.870 local terms energy: -123.385859 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 10.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -381.401463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.401463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.158858 (E_RNA) where: Base-Base interactions energy: -292.436 where: short stacking energy: -114.857 Base-Backbone interact. energy: -0.532 local terms energy: -110.190066 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 21.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -612.823386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.823386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.841635 (E_RNA) where: Base-Base interactions energy: -452.857 where: short stacking energy: -176.942 Base-Backbone interact. energy: -0.000 local terms energy: -159.983839 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -49.768 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -565.492563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.492563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850753 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -157.680 Base-Backbone interact. energy: 2.101 local terms energy: -149.987873 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -534.652396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444186 (E_RNA) where: Base-Base interactions energy: -387.819 where: short stacking energy: -149.484 Base-Backbone interact. energy: -1.865 local terms energy: -151.760157 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -537.388973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.388973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.659585 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -145.650 Base-Backbone interact. energy: 4.258 local terms energy: -146.248483 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -542.279627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.279627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.638945 (E_RNA) where: Base-Base interactions energy: -388.891 where: short stacking energy: -142.881 Base-Backbone interact. energy: -0.432 local terms energy: -153.315854 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -39.395 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: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -524.797952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479430 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.381 local terms energy: -136.408524 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -487.491331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.491331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.526018 (E_RNA) where: Base-Base interactions energy: -365.589 where: short stacking energy: -141.595 Base-Backbone interact. energy: 0.290 local terms energy: -126.227067 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -498.479793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.479793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.082778 (E_RNA) where: Base-Base interactions energy: -367.718 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.019 local terms energy: -142.345216 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 11.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -465.067001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.067001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.604821 (E_RNA) where: Base-Base interactions energy: -347.986 where: short stacking energy: -129.912 Base-Backbone interact. energy: -0.596 local terms energy: -121.130651 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 4.538 (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: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -387.627257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.627257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.463902 (E_RNA) where: Base-Base interactions energy: -296.721 where: short stacking energy: -117.288 Base-Backbone interact. energy: 0.421 local terms energy: -109.163807 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -580.458889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.458889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.979866 (E_RNA) where: Base-Base interactions energy: -422.060 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.591 local terms energy: -158.328732 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -41.906 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -601.312440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.312440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.610867 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.001 local terms energy: -163.938045 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -52.354 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: 44 Temperature: 1.000000 Total energy: -545.094735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.094735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.351857 (E_RNA) where: Base-Base interactions energy: -397.946 where: short stacking energy: -141.724 Base-Backbone interact. energy: 0.763 local terms energy: -148.168598 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -42.048 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -521.810986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.810986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.655323 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -137.130 Base-Backbone interact. energy: 0.465 local terms energy: -140.442775 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -526.523621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.523621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.323315 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -139.733 Base-Backbone interact. energy: -1.394 local terms energy: -140.992005 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -532.730210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.730210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.538722 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.608 local terms energy: -137.281712 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -525.493020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.493020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.126961 (E_RNA) where: Base-Base interactions energy: -389.360 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.077 local terms energy: -147.783201 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -479.151199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.151199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.634156 (E_RNA) where: Base-Base interactions energy: -358.848 where: short stacking energy: -134.860 Base-Backbone interact. energy: 2.420 local terms energy: -126.206893 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -445.444864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.444864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.631957 (E_RNA) where: Base-Base interactions energy: -325.293 where: short stacking energy: -122.895 Base-Backbone interact. energy: -0.598 local terms energy: -129.741059 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -382.503651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.503651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.737101 (E_RNA) where: Base-Base interactions energy: -293.818 where: short stacking energy: -102.375 Base-Backbone interact. energy: -0.690 local terms energy: -106.229224 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 18.233 (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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -575.774739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.774739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088908 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -156.189 Base-Backbone interact. energy: -0.227 local terms energy: -150.971885 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -37.873 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: 45 Temperature: 0.950000 Total energy: -606.355625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.494446 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.002 local terms energy: -160.065835 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -542.400944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.400944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.180780 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -147.245 Base-Backbone interact. energy: 1.790 local terms energy: -149.453302 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -526.483167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.483167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.662867 (E_RNA) where: Base-Base interactions energy: -381.705 where: short stacking energy: -139.507 Base-Backbone interact. energy: -2.344 local terms energy: -144.613812 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -535.183482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.183482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.483580 (E_RNA) where: Base-Base interactions energy: -396.699 where: short stacking energy: -149.159 Base-Backbone interact. energy: -0.063 local terms energy: -138.721896 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -522.536487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.536487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.830339 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -140.183 Base-Backbone interact. energy: 1.711 local terms energy: -126.002758 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -38.534 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: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -503.222141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.222141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.778772 (E_RNA) where: Base-Base interactions energy: -385.364 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.123 local terms energy: -128.291233 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -44.286 Dist. restrs. and SS energy: 10.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -452.887352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.887352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.849744 (E_RNA) where: Base-Base interactions energy: -330.698 where: short stacking energy: -132.607 Base-Backbone interact. energy: 0.008 local terms energy: -131.159536 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 8.962 (S_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: 45 Temperature: 1.300000 Total energy: -483.674394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.674394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.411063 (E_RNA) where: Base-Base interactions energy: -368.088 where: short stacking energy: -137.288 Base-Backbone interact. energy: 6.315 local terms energy: -122.638005 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -33.879 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: 45 Temperature: 1.350000 Total energy: -352.612954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.612954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.632281 (E_RNA) where: Base-Base interactions energy: -267.178 where: short stacking energy: -103.445 Base-Backbone interact. energy: 3.605 local terms energy: -110.059854 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 21.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -609.705650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.705650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.801876 (E_RNA) where: Base-Base interactions energy: -443.523 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.043 local terms energy: -166.235771 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -48.533 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -559.002241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.446712 (E_RNA) where: Base-Base interactions energy: -404.572 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.635 local terms energy: -154.239773 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -548.498385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.498385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.906317 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.926 local terms energy: -158.150184 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -528.270519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.270519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.823755 (E_RNA) where: Base-Base interactions energy: -388.705 where: short stacking energy: -141.605 Base-Backbone interact. energy: -1.322 local terms energy: -140.796601 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -526.786214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.786214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314520 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -136.527 Base-Backbone interact. energy: 0.337 local terms energy: -141.177072 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.604 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: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -526.985289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.985289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.548176 (E_RNA) where: Base-Base interactions energy: -387.148 where: short stacking energy: -141.359 Base-Backbone interact. energy: 1.227 local terms energy: -141.627758 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -513.172390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.172390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.760014 (E_RNA) where: Base-Base interactions energy: -377.940 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.002 local terms energy: -145.817663 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 10.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -451.527523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.527523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.745683 (E_RNA) where: Base-Base interactions energy: -336.827 where: short stacking energy: -126.606 Base-Backbone interact. energy: 0.199 local terms energy: -125.117739 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 10.218 (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: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -469.506961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.506961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.204291 (E_RNA) where: Base-Base interactions energy: -340.574 where: short stacking energy: -130.817 Base-Backbone interact. energy: -1.312 local terms energy: -132.318505 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 4.697 (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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -332.589758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.589758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.215617 (E_RNA) where: Base-Base interactions energy: -245.728 where: short stacking energy: -88.859 Base-Backbone interact. energy: -0.425 local terms energy: -105.062508 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 18.626 (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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -610.364954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.364954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.746225 (E_RNA) where: Base-Base interactions energy: -446.133 where: short stacking energy: -176.199 Base-Backbone interact. energy: -0.001 local terms energy: -164.612222 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.720 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -566.217136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.217136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.521948 (E_RNA) where: Base-Base interactions energy: -418.637 where: short stacking energy: -157.177 Base-Backbone interact. energy: -2.271 local terms energy: -145.613831 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -540.718573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.718573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.161771 (E_RNA) where: Base-Base interactions energy: -400.955 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.819 local terms energy: -141.387762 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 2.443 (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: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -538.257160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.257160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.892119 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.722 local terms energy: -144.373729 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -543.825413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.121524 (E_RNA) where: Base-Base interactions energy: -402.819 where: short stacking energy: -155.135 Base-Backbone interact. energy: 1.658 local terms energy: -142.960591 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -528.340113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.340113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.829363 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -147.187 Base-Backbone interact. energy: 0.724 local terms energy: -136.798510 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -514.781836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.781836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.032774 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.080 local terms energy: -138.800660 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -469.571151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.571151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.106978 (E_RNA) where: Base-Base interactions energy: -342.374 where: short stacking energy: -132.399 Base-Backbone interact. energy: 0.157 local terms energy: -130.890693 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 3.536 (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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -443.596616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.596616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.130379 (E_RNA) where: Base-Base interactions energy: -331.905 where: short stacking energy: -131.665 Base-Backbone interact. energy: 0.481 local terms energy: -125.706514 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 13.534 (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: 47 Temperature: 1.350000 Total energy: -374.077533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.077533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.824157 (E_RNA) where: Base-Base interactions energy: -274.341 where: short stacking energy: -111.752 Base-Backbone interact. energy: -0.410 local terms energy: -113.073140 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 13.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -606.590216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.590216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821934 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.046 local terms energy: -167.331786 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -49.070 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -559.178879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.178879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.336905 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.779 local terms energy: -156.108099 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -41.437 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: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -543.601717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.601717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.233537 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -144.072 Base-Backbone interact. energy: -0.701 local terms energy: -146.799592 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -546.427402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.427402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013114 (E_RNA) where: Base-Base interactions energy: -408.129 where: short stacking energy: -153.397 Base-Backbone interact. energy: -1.020 local terms energy: -137.864229 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -45.970 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -539.238416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.238416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.665507 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -147.346 Base-Backbone interact. energy: -0.196 local terms energy: -145.295620 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -40.513 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: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -544.118350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.118350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.622721 (E_RNA) where: Base-Base interactions energy: -392.218 where: short stacking energy: -145.727 Base-Backbone interact. energy: -1.803 local terms energy: -150.601779 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -41.020 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: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -518.610517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.610517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.178723 (E_RNA) where: Base-Base interactions energy: -381.875 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.137 local terms energy: -149.166881 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.014 Dist. restrs. and SS energy: 12.568 (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: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -467.764447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.764447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.130377 (E_RNA) where: Base-Base interactions energy: -352.544 where: short stacking energy: -137.503 Base-Backbone interact. energy: -0.484 local terms energy: -119.102335 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -31.122 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: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -457.808547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.808547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.562287 (E_RNA) where: Base-Base interactions energy: -344.687 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.800 local terms energy: -120.075330 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 7.754 (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: 48 Temperature: 1.350000 Total energy: -358.122383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.122383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.933044 (E_RNA) where: Base-Base interactions energy: -271.183 where: short stacking energy: -101.784 Base-Backbone interact. energy: 0.283 local terms energy: -108.032809 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 20.811 (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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -605.787591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.787591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.027600 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -168.723 Base-Backbone interact. energy: -0.043 local terms energy: -166.585154 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -50.410 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -561.803381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.803381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.142902 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -152.208 Base-Backbone interact. energy: -1.362 local terms energy: -152.536307 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -551.959033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.959033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778065 (E_RNA) where: Base-Base interactions energy: -405.438 where: short stacking energy: -150.879 Base-Backbone interact. energy: 1.414 local terms energy: -148.754494 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -39.942 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: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -558.002244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.002244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.545729 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -148.781 Base-Backbone interact. energy: 1.462 local terms energy: -157.670112 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -45.031 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: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -543.886203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.886203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.692706 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -148.049 Base-Backbone interact. energy: 1.209 local terms energy: -152.400128 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -535.215961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.215961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.394993 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -143.639 Base-Backbone interact. energy: 0.418 local terms energy: -133.266840 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -36.349 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: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -508.796214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.796214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.145673 (E_RNA) where: Base-Base interactions energy: -372.840 where: short stacking energy: -140.513 Base-Backbone interact. energy: -0.068 local terms energy: -144.237682 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 8.349 (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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -473.104282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.104282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.786638 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.084 local terms energy: -125.902213 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 6.682 (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: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -445.110204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.110204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.005799 (E_RNA) where: Base-Base interactions energy: -318.416 where: short stacking energy: -125.408 Base-Backbone interact. energy: -0.917 local terms energy: -133.672896 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 7.896 (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: 49 Temperature: 1.350000 Total energy: -355.037045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.037045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.156717 (E_RNA) where: Base-Base interactions energy: -259.516 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.921 local terms energy: -113.720404 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 19.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -616.037421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.037421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.136114 (E_RNA) where: Base-Base interactions energy: -448.877 where: short stacking energy: -174.753 Base-Backbone interact. energy: -0.001 local terms energy: -167.258786 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -574.917240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307737 (E_RNA) where: Base-Base interactions energy: -434.102 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.140 local terms energy: -141.065794 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -44.441 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -554.938697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485432 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.174 local terms energy: -147.232742 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -48.376 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -545.686878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.686878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.240266 (E_RNA) where: Base-Base interactions energy: -403.350 where: short stacking energy: -150.795 Base-Backbone interact. energy: 0.021 local terms energy: -142.910602 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -37.935 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: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -537.855690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.855690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.558847 (E_RNA) where: Base-Base interactions energy: -398.702 where: short stacking energy: -149.232 Base-Backbone interact. energy: 1.121 local terms energy: -140.977508 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -541.380052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.380052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.625165 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -152.643 Base-Backbone interact. energy: 0.380 local terms energy: -137.417326 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -504.771210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.771210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.492599 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.002 local terms energy: -123.282910 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 8.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -472.530161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.530161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.883751 (E_RNA) where: Base-Base interactions energy: -349.009 where: short stacking energy: -135.474 Base-Backbone interact. energy: -0.084 local terms energy: -128.791059 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 5.354 (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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -436.478476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.478476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.661030 (E_RNA) where: Base-Base interactions energy: -332.023 where: short stacking energy: -127.425 Base-Backbone interact. energy: -0.264 local terms energy: -111.374373 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 7.183 (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: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -344.797588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.797588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.063487 (E_RNA) where: Base-Base interactions energy: -260.027 where: short stacking energy: -109.532 Base-Backbone interact. energy: -0.743 local terms energy: -100.294020 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 16.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -609.271712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.271712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.478310 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.002 local terms energy: -171.378015 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -50.460 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -586.820127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.820127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.952133 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.648 local terms energy: -156.545563 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -575.828837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.939650 (E_RNA) where: Base-Base interactions energy: -424.011 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.719 local terms energy: -151.209843 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -45.063 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: 51 Temperature: 1.050000 Total energy: -546.204500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.204500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.951753 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -155.061 Base-Backbone interact. energy: 1.508 local terms energy: -145.036223 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -38.965 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: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -530.963237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.963237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.150207 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -143.933 Base-Backbone interact. energy: 1.668 local terms energy: -139.544509 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -40.169 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -533.210299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.210299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.801214 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -149.890 Base-Backbone interact. energy: 2.647 local terms energy: -133.898274 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -39.551 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: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -502.046137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.046137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.617282 (E_RNA) where: Base-Base interactions energy: -373.706 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.139 local terms energy: -139.771604 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 11.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -436.609683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.609683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.824207 (E_RNA) where: Base-Base interactions energy: -309.724 where: short stacking energy: -119.227 Base-Backbone interact. energy: 1.175 local terms energy: -134.275264 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -464.719432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.719432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.995384 (E_RNA) where: Base-Base interactions energy: -347.713 where: short stacking energy: -124.973 Base-Backbone interact. energy: -0.015 local terms energy: -122.267126 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 5.276 (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: 51 Temperature: 1.350000 Total energy: -378.545447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.545447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.296605 (E_RNA) where: Base-Base interactions energy: -286.906 where: short stacking energy: -109.580 Base-Backbone interact. energy: 1.192 local terms energy: -106.582378 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -23.745 Dist. restrs. and SS energy: 13.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -590.921941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295878 (E_RNA) where: Base-Base interactions energy: -434.535 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.527 local terms energy: -156.234171 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -46.681 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -600.515381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.515381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732823 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -178.124 Base-Backbone interact. energy: -0.000 local terms energy: -155.328664 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -576.016151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.016151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.159999 (E_RNA) where: Base-Base interactions energy: -422.711 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.324 local terms energy: -153.125843 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -548.831330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.831330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.815287 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -145.622 Base-Backbone interact. energy: 2.871 local terms energy: -151.781151 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -40.902 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: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -531.204530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.204530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951446 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -137.367 Base-Backbone interact. energy: -1.845 local terms energy: -140.474469 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -529.770428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.770428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477636 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.906 local terms energy: -137.677034 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -40.666 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -478.875479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.875479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.653048 (E_RNA) where: Base-Base interactions energy: -349.919 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.669 local terms energy: -138.065410 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 9.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -508.393269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.393269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.322296 (E_RNA) where: Base-Base interactions energy: -385.198 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.170 local terms energy: -134.953656 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 11.929 (S_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: 52 Temperature: 1.300000 Total energy: -462.406623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.406623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.561636 (E_RNA) where: Base-Base interactions energy: -340.239 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.069 local terms energy: -128.253537 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 6.155 (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: 52 Temperature: 1.350000 Total energy: -355.438503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.438503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.345762 (E_RNA) where: Base-Base interactions energy: -265.095 where: short stacking energy: -104.264 Base-Backbone interact. energy: 1.076 local terms energy: -100.326577 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -588.677488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.902245 (E_RNA) where: Base-Base interactions energy: -433.767 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.348 local terms energy: -154.787248 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -601.320706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.320706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.411909 (E_RNA) where: Base-Base interactions energy: -447.350 where: short stacking energy: -174.706 Base-Backbone interact. energy: -0.001 local terms energy: -154.060588 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -572.423377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.423377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.797529 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.959 local terms energy: -145.040050 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -547.698773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.698773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230903 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.099 local terms energy: -146.664560 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -39.576 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: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -535.418210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.418210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.544728 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -145.268 Base-Backbone interact. energy: -1.368 local terms energy: -146.606072 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -536.663820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.776383 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.028 local terms energy: -131.801244 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -41.336 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: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -456.729477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.729477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.060371 (E_RNA) where: Base-Base interactions energy: -341.775 where: short stacking energy: -133.281 Base-Backbone interact. energy: -0.498 local terms energy: -124.787972 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 10.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -521.931077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.931077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572202 (E_RNA) where: Base-Base interactions energy: -378.218 where: short stacking energy: -146.548 Base-Backbone interact. energy: 0.601 local terms energy: -150.963802 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -476.391321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.391321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.867356 (E_RNA) where: Base-Base interactions energy: -355.751 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.069 local terms energy: -123.047618 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -35.070 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -343.911300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.911300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.885418 (E_RNA) where: Base-Base interactions energy: -255.999 where: short stacking energy: -107.622 Base-Backbone interact. energy: 1.646 local terms energy: -99.532525 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -597.341364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377906 (E_RNA) where: Base-Base interactions energy: -432.496 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.347 local terms energy: -164.534973 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -47.306 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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -588.142568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.142568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.499179 (E_RNA) where: Base-Base interactions energy: -434.487 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.290 local terms energy: -153.722132 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -580.795297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.795297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174434 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.535 local terms energy: -155.491742 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -545.744654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.744654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.533361 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.072 local terms energy: -149.755011 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -534.789167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.789167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.449853 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -146.003 Base-Backbone interact. energy: 0.065 local terms energy: -148.773757 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -41.129 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: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -537.021820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.021820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.424380 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -147.619 Base-Backbone interact. energy: 2.200 local terms energy: -150.020855 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -40.339 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: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -522.413607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.413607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.193748 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.033 local terms energy: -153.090944 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -450.426078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.426078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.341716 (E_RNA) where: Base-Base interactions energy: -333.914 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.037 local terms energy: -128.391107 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 11.916 (S_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: 54 Temperature: 1.300000 Total energy: -455.744496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.744496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.459502 (E_RNA) where: Base-Base interactions energy: -342.604 where: short stacking energy: -131.840 Base-Backbone interact. energy: 0.120 local terms energy: -118.976026 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 5.715 (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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -339.334472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.334472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.821790 (E_RNA) where: Base-Base interactions energy: -258.139 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.411 local terms energy: -97.334516 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 16.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -594.476940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.724010 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -161.599 Base-Backbone interact. energy: -1.215 local terms energy: -157.079635 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -596.653274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.653274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.056909 (E_RNA) where: Base-Base interactions energy: -441.626 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.002 local terms energy: -155.858362 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -578.666211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.666211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877178 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -163.580 Base-Backbone interact. energy: -1.028 local terms energy: -152.912817 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -549.956511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.956511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.404695 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -154.301 Base-Backbone interact. energy: 1.013 local terms energy: -135.151590 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -532.283763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.283763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.781536 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.449 local terms energy: -132.173984 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -36.954 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: 55 Temperature: 1.150000 Total energy: -541.786900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.786900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.028571 (E_RNA) where: Base-Base interactions energy: -403.335 where: short stacking energy: -151.184 Base-Backbone interact. energy: -1.554 local terms energy: -137.140159 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -40.104 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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -519.470137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.470137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.415937 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -141.053 Base-Backbone interact. energy: -0.151 local terms energy: -143.786741 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -472.088290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.088290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.631219 (E_RNA) where: Base-Base interactions energy: -353.331 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.001 local terms energy: -126.298977 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -450.023239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.023239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.009163 (E_RNA) where: Base-Base interactions energy: -341.064 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.814 local terms energy: -119.131482 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -9.296 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 10.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -365.334716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.334716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.817276 (E_RNA) where: Base-Base interactions energy: -282.490 where: short stacking energy: -105.325 Base-Backbone interact. energy: 0.708 local terms energy: -99.034920 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 15.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -606.755945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.755945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.799663 (E_RNA) where: Base-Base interactions energy: -445.914 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.002 local terms energy: -160.883883 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -573.047508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.047508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.554191 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.278 local terms energy: -152.426575 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -45.733 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: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -577.981322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.981322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526795 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.799 local terms energy: -158.275437 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -551.405564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.405564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.273238 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -149.758 Base-Backbone interact. energy: 2.098 local terms energy: -149.681382 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -533.272588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.272588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.046429 (E_RNA) where: Base-Base interactions energy: -393.719 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.129 local terms energy: -140.197733 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -537.225891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.225891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.038419 (E_RNA) where: Base-Base interactions energy: -400.729 where: short stacking energy: -149.566 Base-Backbone interact. energy: 2.743 local terms energy: -140.052809 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -44.192 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -483.602152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.602152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.923352 (E_RNA) where: Base-Base interactions energy: -356.666 where: short stacking energy: -138.019 Base-Backbone interact. energy: -0.132 local terms energy: -131.124781 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 4.321 (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: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -503.193215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.193215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.699284 (E_RNA) where: Base-Base interactions energy: -377.581 where: short stacking energy: -148.908 Base-Backbone interact. energy: -0.002 local terms energy: -131.249748 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -443.603037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.603037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.008117 (E_RNA) where: Base-Base interactions energy: -329.950 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.597 local terms energy: -122.461959 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -327.417604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.417604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.352614 (E_RNA) where: Base-Base interactions energy: -226.693 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.330 local terms energy: -111.329223 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -603.626643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.626643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.805017 (E_RNA) where: Base-Base interactions energy: -443.716 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.001 local terms energy: -161.522743 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -575.748741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.965696 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.569 local terms energy: -150.655219 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -577.101796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.101796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.414428 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -158.644 Base-Backbone interact. energy: -0.893 local terms energy: -158.539211 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -549.683643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.313436 (E_RNA) where: Base-Base interactions energy: -404.728 where: short stacking energy: -148.982 Base-Backbone interact. energy: 2.588 local terms energy: -148.172766 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -538.444859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.444859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.928680 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -149.923 Base-Backbone interact. energy: 1.164 local terms energy: -142.846099 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -39.383 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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -490.544677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.544677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.934941 (E_RNA) where: Base-Base interactions energy: -361.434 where: short stacking energy: -136.569 Base-Backbone interact. energy: -0.147 local terms energy: -132.354276 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -521.792332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.792332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.119381 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -141.871 Base-Backbone interact. energy: -1.784 local terms energy: -134.249876 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -512.576369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.576369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.125711 (E_RNA) where: Base-Base interactions energy: -382.851 where: short stacking energy: -152.298 Base-Backbone interact. energy: -0.042 local terms energy: -138.770970 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -455.250789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.250789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.163651 (E_RNA) where: Base-Base interactions energy: -339.344 where: short stacking energy: -126.467 Base-Backbone interact. energy: -2.133 local terms energy: -125.686720 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 11.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -360.830001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.830001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.518896 (E_RNA) where: Base-Base interactions energy: -261.366 where: short stacking energy: -87.523 Base-Backbone interact. energy: 0.570 local terms energy: -117.722587 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 17.689 (S_DIST_RNA) chem. 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: -613.487265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.487265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.673272 (E_RNA) where: Base-Base interactions energy: -449.174 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.238 local terms energy: -164.670802 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -575.917180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.241494 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.548 local terms energy: -150.391620 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -579.157480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.157480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.404393 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.468 local terms energy: -163.314017 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -546.713075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.713075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.167212 (E_RNA) where: Base-Base interactions energy: -414.755 where: short stacking energy: -156.481 Base-Backbone interact. energy: 0.162 local terms energy: -132.574254 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -542.380511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.380511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.858818 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -148.909 Base-Backbone interact. energy: -1.033 local terms energy: -144.969021 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -488.621361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.621361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.532682 (E_RNA) where: Base-Base interactions energy: -354.549 where: short stacking energy: -134.219 Base-Backbone interact. energy: 0.649 local terms energy: -138.631819 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -522.541249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.541249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843691 (E_RNA) where: Base-Base interactions energy: -392.441 where: short stacking energy: -151.058 Base-Backbone interact. energy: -0.290 local terms energy: -140.250422 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 10.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -518.669570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.159103 (E_RNA) where: Base-Base interactions energy: -392.061 where: short stacking energy: -146.013 Base-Backbone interact. energy: 0.307 local terms energy: -127.404323 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -38.960 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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -438.803934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.803934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.481220 (E_RNA) where: Base-Base interactions energy: -332.160 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.590 local terms energy: -113.731296 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. 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: -365.311326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.311326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.459240 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -108.682 Base-Backbone interact. energy: 8.823 local terms energy: -121.594329 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 13.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -600.536283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.711775 (E_RNA) where: Base-Base interactions energy: -442.775 where: short stacking energy: -173.051 Base-Backbone interact. energy: -0.000 local terms energy: -157.936152 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -589.030346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218439 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -164.676 Base-Backbone interact. energy: -1.234 local terms energy: -160.097471 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -568.661590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.661590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.064576 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.527 local terms energy: -154.709740 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -554.493194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.493194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626642 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -148.515 Base-Backbone interact. energy: 0.875 local terms energy: -155.457004 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -543.452996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.452996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.934105 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -155.347 Base-Backbone interact. energy: 0.469 local terms energy: -134.380874 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -522.679116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.266430 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.464 local terms energy: -130.101058 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 10.587 (S_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: 59 Temperature: 1.200000 Total energy: -508.775968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.775968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.432963 (E_RNA) where: Base-Base interactions energy: -377.440 where: short stacking energy: -140.704 Base-Backbone interact. energy: -0.287 local terms energy: -131.705963 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -36.477 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: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -517.848009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.848009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.859267 (E_RNA) where: Base-Base interactions energy: -382.778 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.757 local terms energy: -135.323921 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -441.714472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.714472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.572958 (E_RNA) where: Base-Base interactions energy: -347.293 where: short stacking energy: -123.626 Base-Backbone interact. energy: 10.309 local terms energy: -108.588658 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -348.908842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.908842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.191555 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -99.968 Base-Backbone interact. energy: 1.271 local terms energy: -108.160666 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 13.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -589.733427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.733427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.931193 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.677 local terms energy: -154.723583 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -47.302 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -590.089915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276319 (E_RNA) where: Base-Base interactions energy: -443.405 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.076 local terms energy: -146.794886 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -562.004516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.501237 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.169 local terms energy: -141.961341 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -549.748354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.748354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.838669 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -157.147 Base-Backbone interact. energy: 1.509 local terms energy: -144.237751 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -40.948 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -565.152234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.152234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383605 (E_RNA) where: Base-Base interactions energy: -429.071 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.001 local terms energy: -136.311400 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -534.025275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.025275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.519919 (E_RNA) where: Base-Base interactions energy: -389.154 where: short stacking energy: -139.988 Base-Backbone interact. energy: 1.550 local terms energy: -146.915544 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -504.493344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.493344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.797527 (E_RNA) where: Base-Base interactions energy: -381.812 where: short stacking energy: -147.225 Base-Backbone interact. energy: 2.594 local terms energy: -127.579433 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -530.952020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.952020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.167754 (E_RNA) where: Base-Base interactions energy: -399.007 where: short stacking energy: -148.336 Base-Backbone interact. energy: 3.082 local terms energy: -135.242450 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -468.927025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.927025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.404569 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -129.097 Base-Backbone interact. energy: -1.449 local terms energy: -137.050416 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. 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: -356.368519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.368519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.565972 (E_RNA) where: Base-Base interactions energy: -249.651 where: short stacking energy: -83.909 Base-Backbone interact. energy: 1.011 local terms energy: -117.925557 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -584.115567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.115567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.336811 (E_RNA) where: Base-Base interactions energy: -423.157 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.285 local terms energy: -160.895251 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -572.312188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584263 (E_RNA) where: Base-Base interactions energy: -415.663 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.698 local terms energy: -156.223058 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -595.718173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.455845 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.005 local terms energy: -165.634414 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -577.339218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.339218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.527409 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.001 local terms energy: -153.978350 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -48.950 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -531.267061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.267061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.470801 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -147.142 Base-Backbone interact. energy: 1.220 local terms energy: -140.660251 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -508.359616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.359616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.236663 (E_RNA) where: Base-Base interactions energy: -375.257 where: short stacking energy: -147.012 Base-Backbone interact. energy: 1.184 local terms energy: -137.163882 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -532.866134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.866134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.415660 (E_RNA) where: Base-Base interactions energy: -394.176 where: short stacking energy: -146.848 Base-Backbone interact. energy: 0.959 local terms energy: -140.197918 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -509.671496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.671496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340987 (E_RNA) where: Base-Base interactions energy: -383.111 where: short stacking energy: -143.960 Base-Backbone interact. energy: 3.001 local terms energy: -134.231106 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -460.937389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.937389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.634432 (E_RNA) where: Base-Base interactions energy: -340.861 where: short stacking energy: -126.006 Base-Backbone interact. energy: -1.185 local terms energy: -126.589155 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 7.697 (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: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -344.736288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.736288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.751009 (E_RNA) where: Base-Base interactions energy: -261.694 where: short stacking energy: -105.112 Base-Backbone interact. energy: 0.025 local terms energy: -101.082588 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 18.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -575.215353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.215353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.343238 (E_RNA) where: Base-Base interactions energy: -420.162 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.842 local terms energy: -154.338661 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -591.639312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.639312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.061608 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.401 local terms energy: -162.359444 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -43.735 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -604.512367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.512367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.594056 (E_RNA) where: Base-Base interactions energy: -438.892 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.002 local terms energy: -165.700081 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -574.720183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.277489 (E_RNA) where: Base-Base interactions energy: -426.229 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.645 local terms energy: -148.979007 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -524.186878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.186878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.795570 (E_RNA) where: Base-Base interactions energy: -394.425 where: short stacking energy: -148.968 Base-Backbone interact. energy: 0.453 local terms energy: -130.823916 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -40.378 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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -518.151181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.151181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.470300 (E_RNA) where: Base-Base interactions energy: -388.428 where: short stacking energy: -148.473 Base-Backbone interact. energy: 0.494 local terms energy: -132.536940 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -523.735047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.735047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.008914 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -146.796 Base-Backbone interact. energy: 0.845 local terms energy: -125.584673 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -511.633087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.633087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.049314 (E_RNA) where: Base-Base interactions energy: -369.682 where: short stacking energy: -133.180 Base-Backbone interact. energy: -1.162 local terms energy: -141.205631 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -40.030 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: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -440.006684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.006684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.390036 (E_RNA) where: Base-Base interactions energy: -335.165 where: short stacking energy: -125.248 Base-Backbone interact. energy: -1.093 local terms energy: -115.132467 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 11.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -361.342625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.342625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.932945 (E_RNA) where: Base-Base interactions energy: -262.481 where: short stacking energy: -94.035 Base-Backbone interact. energy: -0.843 local terms energy: -104.608717 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -22.259 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -20.282 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -577.731528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885137 (E_RNA) where: Base-Base interactions energy: -420.182 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.281 local terms energy: -157.421874 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -602.447972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.447972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.748310 (E_RNA) where: Base-Base interactions energy: -441.498 where: short stacking energy: -173.965 Base-Backbone interact. energy: -0.003 local terms energy: -161.247318 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -52.276 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -578.435739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.435739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.620751 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.548 local terms energy: -151.591437 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -588.076426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281344 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.025 local terms energy: -148.042321 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -519.533979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.533979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.467487 (E_RNA) where: Base-Base interactions energy: -380.681 where: short stacking energy: -144.097 Base-Backbone interact. energy: -1.350 local terms energy: -138.435723 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 0.934 (S_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: 63 Temperature: 1.150000 Total energy: -531.871581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.871581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153436 (E_RNA) where: Base-Base interactions energy: -388.002 where: short stacking energy: -140.076 Base-Backbone interact. energy: 7.663 local terms energy: -151.814904 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -40.375 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: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -512.830553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.830553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.565773 (E_RNA) where: Base-Base interactions energy: -378.744 where: short stacking energy: -139.789 Base-Backbone interact. energy: -1.138 local terms energy: -136.684260 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -39.413 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -510.335586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.162727 (E_RNA) where: Base-Base interactions energy: -374.454 where: short stacking energy: -144.955 Base-Backbone interact. energy: 0.265 local terms energy: -136.973994 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -36.842 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: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -455.706510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.706510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.942739 (E_RNA) where: Base-Base interactions energy: -350.117 where: short stacking energy: -139.232 Base-Backbone interact. energy: -0.738 local terms energy: -116.087789 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 11.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -378.604715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.604715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.916208 (E_RNA) where: Base-Base interactions energy: -282.428 where: short stacking energy: -106.156 Base-Backbone interact. energy: -0.543 local terms energy: -107.945163 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -608.559176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.721572 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.002 local terms energy: -167.010835 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -51.272 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: 64 Temperature: 0.950000 Total energy: -575.324545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.324545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388796 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.603 local terms energy: -145.512930 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -600.317288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.317288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334062 (E_RNA) where: Base-Base interactions energy: -439.106 where: short stacking energy: -169.172 Base-Backbone interact. energy: 0.397 local terms energy: -161.625131 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -49.449 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: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -572.367617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.367617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.444463 (E_RNA) where: Base-Base interactions energy: -419.158 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.830 local terms energy: -152.456707 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -46.616 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -522.593618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.593618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.563977 (E_RNA) where: Base-Base interactions energy: -389.868 where: short stacking energy: -142.890 Base-Backbone interact. energy: 0.570 local terms energy: -134.265607 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -512.273256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.273256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.826129 (E_RNA) where: Base-Base interactions energy: -375.921 where: short stacking energy: -133.932 Base-Backbone interact. energy: 0.707 local terms energy: -138.612181 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -502.882413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.882413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.429254 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -136.933 Base-Backbone interact. energy: 0.875 local terms energy: -136.207813 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -504.494646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.494646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.656189 (E_RNA) where: Base-Base interactions energy: -375.028 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.269 local terms energy: -130.358754 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -38.828 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: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -449.201687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.201687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.021692 (E_RNA) where: Base-Base interactions energy: -327.141 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.269 local terms energy: -130.611638 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 8.820 (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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -376.479776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.479776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.142928 (E_RNA) where: Base-Base interactions energy: -261.348 where: short stacking energy: -93.290 Base-Backbone interact. energy: -0.966 local terms energy: -122.829867 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -31.028 Dist. restrs. and SS energy: 8.663 (S_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: 65 Temperature: 0.900000 Total energy: -612.665951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.665951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.702243 (E_RNA) where: Base-Base interactions energy: -449.797 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.001 local terms energy: -162.903596 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -53.115 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: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -604.383554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.383554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.464438 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.166 local terms energy: -163.104214 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -51.197 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: 65 Temperature: 1.000000 Total energy: -580.273909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.273909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.598642 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.283 local terms energy: -157.901806 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.532 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: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -568.927633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.423843 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.520 local terms energy: -140.891363 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -540.271218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.271218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.461827 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -156.637 Base-Backbone interact. energy: -0.505 local terms energy: -127.614326 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -533.044085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.044085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.783509 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -150.868 Base-Backbone interact. energy: 5.205 local terms energy: -137.077688 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -38.901 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: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -518.609718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.609718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.640703 (E_RNA) where: Base-Base interactions energy: -378.512 where: short stacking energy: -141.913 Base-Backbone interact. energy: 0.228 local terms energy: -141.355914 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -507.929730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.929730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.353694 (E_RNA) where: Base-Base interactions energy: -383.059 where: short stacking energy: -142.009 Base-Backbone interact. energy: -0.898 local terms energy: -126.397296 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -448.439642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.439642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.031999 (E_RNA) where: Base-Base interactions energy: -322.282 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.996 local terms energy: -132.753706 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 7.592 (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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -360.375595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.375595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.509647 (E_RNA) where: Base-Base interactions energy: -266.020 where: short stacking energy: -96.036 Base-Backbone interact. energy: -0.912 local terms energy: -106.577680 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 13.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -606.709763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.709763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.732770 (E_RNA) where: Base-Base interactions energy: -446.241 where: short stacking energy: -173.226 Base-Backbone interact. energy: -0.001 local terms energy: -160.490845 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -599.733307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.733307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.064313 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.002 local terms energy: -159.047580 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -571.919611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.919611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.170732 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.954 local terms energy: -153.066353 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -561.905017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.905017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.267626 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.781 local terms energy: -141.794116 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -547.041519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.309678 (E_RNA) where: Base-Base interactions energy: -410.042 where: short stacking energy: -157.583 Base-Backbone interact. energy: 2.026 local terms energy: -139.293644 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -39.888 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: 66 Temperature: 1.150000 Total energy: -537.252895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.252895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.589702 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -145.526 Base-Backbone interact. energy: 2.096 local terms energy: -136.711712 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -42.005 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -513.292107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.292107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.608182 (E_RNA) where: Base-Base interactions energy: -385.736 where: short stacking energy: -142.131 Base-Backbone interact. energy: 0.308 local terms energy: -128.180057 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -494.946503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.946503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.369109 (E_RNA) where: Base-Base interactions energy: -362.985 where: short stacking energy: -138.070 Base-Backbone interact. energy: 0.643 local terms energy: -134.026907 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -361.064210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.064210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.811047 (E_RNA) where: Base-Base interactions energy: -266.589 where: short stacking energy: -100.806 Base-Backbone interact. energy: 2.782 local terms energy: -108.003884 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 10.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -444.962941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.962941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.202270 (E_RNA) where: Base-Base interactions energy: -336.235 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.269 local terms energy: -119.698183 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 11.239 (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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -608.778269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.283459 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.000 local terms energy: -169.480231 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -599.012795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.104967 (E_RNA) where: Base-Base interactions energy: -436.377 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.008 local terms energy: -162.719837 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -574.030460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.030460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.399169 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.397 local terms energy: -150.777272 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -550.023398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414514 (E_RNA) where: Base-Base interactions energy: -400.231 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.166 local terms energy: -150.017618 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -41.034 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -571.572294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.572294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991898 (E_RNA) where: Base-Base interactions energy: -419.384 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.142 local terms energy: -152.465437 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -536.410441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.410441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.833634 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -144.114 Base-Backbone interact. energy: 2.246 local terms energy: -144.620626 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -520.451464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.451464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.543178 (E_RNA) where: Base-Base interactions energy: -381.721 where: short stacking energy: -141.363 Base-Backbone interact. energy: -0.094 local terms energy: -139.728182 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -504.321477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.321477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.269626 (E_RNA) where: Base-Base interactions energy: -369.047 where: short stacking energy: -142.206 Base-Backbone interact. energy: 4.612 local terms energy: -141.835162 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -368.542802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.542802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.830658 (E_RNA) where: Base-Base interactions energy: -265.308 where: short stacking energy: -103.656 Base-Backbone interact. energy: 0.240 local terms energy: -114.762390 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 11.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -446.078924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.078924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.894897 (E_RNA) where: Base-Base interactions energy: -329.277 where: short stacking energy: -124.533 Base-Backbone interact. energy: -0.455 local terms energy: -126.417023 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -609.422720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.422720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.907434 (E_RNA) where: Base-Base interactions energy: -446.802 where: short stacking energy: -179.361 Base-Backbone interact. energy: -0.002 local terms energy: -165.463745 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -605.227309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.352850 (E_RNA) where: Base-Base interactions energy: -437.468 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.239 local terms energy: -167.646073 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -546.977357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.842255 (E_RNA) where: Base-Base interactions energy: -402.681 where: short stacking energy: -156.226 Base-Backbone interact. energy: -0.457 local terms energy: -145.704236 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -568.603331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.603331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.684758 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.410 local terms energy: -153.078204 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -45.164 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -540.397585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.397585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.514557 (E_RNA) where: Base-Base interactions energy: -413.656 where: short stacking energy: -157.654 Base-Backbone interact. energy: 4.460 local terms energy: -131.318290 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -39.624 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -556.752399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.752399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.925946 (E_RNA) where: Base-Base interactions energy: -409.271 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.134 local terms energy: -147.520232 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -516.268490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.268490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.591525 (E_RNA) where: Base-Base interactions energy: -381.986 where: short stacking energy: -145.453 Base-Backbone interact. energy: 0.041 local terms energy: -135.646244 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -490.493651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.493651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.085303 (E_RNA) where: Base-Base interactions energy: -368.443 where: short stacking energy: -146.220 Base-Backbone interact. energy: 4.621 local terms energy: -130.262761 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -464.533861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.533861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.327448 (E_RNA) where: Base-Base interactions energy: -341.327 where: short stacking energy: -128.123 Base-Backbone interact. energy: -0.762 local terms energy: -129.401594 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -355.815626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.815626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.824325 (E_RNA) where: Base-Base interactions energy: -257.604 where: short stacking energy: -98.923 Base-Backbone interact. energy: -0.171 local terms energy: -109.049477 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 11.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -609.018493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.018493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.068232 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.041 local terms energy: -174.364786 where: bonds (distance) C4'-P energy: -32.410 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -599.520912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.520912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653848 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.312 local terms energy: -157.946198 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -51.493 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: 69 Temperature: 1.000000 Total energy: -556.324965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.324965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.645871 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.418 local terms energy: -137.622588 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -42.440 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: 69 Temperature: 1.050000 Total energy: -576.079817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.079817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454585 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.425 local terms energy: -155.644062 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -539.199264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.199264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.089198 (E_RNA) where: Base-Base interactions energy: -396.171 where: short stacking energy: -147.527 Base-Backbone interact. energy: 0.776 local terms energy: -144.827337 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -563.566232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.566232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867266 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.132 local terms energy: -152.082045 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -44.643 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: 69 Temperature: 1.200000 Total energy: -522.170182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.170182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.196755 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -143.501 Base-Backbone interact. energy: -0.239 local terms energy: -128.805409 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -37.734 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -467.838317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.838317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.487565 (E_RNA) where: Base-Base interactions energy: -358.388 where: short stacking energy: -130.647 Base-Backbone interact. energy: -0.325 local terms energy: -113.774560 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -36.221 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -479.463446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.463446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.839513 (E_RNA) where: Base-Base interactions energy: -355.357 where: short stacking energy: -126.929 Base-Backbone interact. energy: 0.024 local terms energy: -125.506393 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -35.568 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: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -365.784035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.784035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.801376 (E_RNA) where: Base-Base interactions energy: -275.460 where: short stacking energy: -98.507 Base-Backbone interact. energy: 0.924 local terms energy: -99.265038 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -612.738896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.738896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.874887 (E_RNA) where: Base-Base interactions energy: -444.859 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.001 local terms energy: -168.014767 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -51.771 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -600.413032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.862973 (E_RNA) where: Base-Base interactions energy: -445.122 where: short stacking energy: -175.431 Base-Backbone interact. energy: -0.001 local terms energy: -155.739790 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -588.227274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.227274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.267913 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.030 local terms energy: -158.957329 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -540.464483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.464483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.801618 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.418 local terms energy: -143.275641 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -41.024 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: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -562.435663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.759981 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -156.454 Base-Backbone interact. energy: -1.131 local terms energy: -147.911918 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -45.421 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: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -518.793926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.793926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.973521 (E_RNA) where: Base-Base interactions energy: -396.858 where: short stacking energy: -140.288 Base-Backbone interact. energy: 3.211 local terms energy: -125.917955 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -509.663486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.719168 (E_RNA) where: Base-Base interactions energy: -371.062 where: short stacking energy: -139.151 Base-Backbone interact. energy: 0.328 local terms energy: -143.985595 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -473.091696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.091696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.233499 (E_RNA) where: Base-Base interactions energy: -347.019 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.839 local terms energy: -128.375466 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -468.256604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.256604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488486 (E_RNA) where: Base-Base interactions energy: -346.602 where: short stacking energy: -133.457 Base-Backbone interact. energy: 4.744 local terms energy: -131.629776 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -358.054741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.054741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.658811 (E_RNA) where: Base-Base interactions energy: -258.168 where: short stacking energy: -107.415 Base-Backbone interact. energy: -0.796 local terms energy: -112.694360 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 13.604 (S_DIST_RNA) chem. 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: -606.494655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836497 (E_RNA) where: Base-Base interactions energy: -447.766 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.001 local terms energy: -159.069120 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -588.002806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083948 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.127 local terms energy: -159.658119 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -47.054 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -602.562497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.784878 (E_RNA) where: Base-Base interactions energy: -446.888 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.000 local terms energy: -155.897106 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -46.360 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -581.155132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488999 (E_RNA) where: Base-Base interactions energy: -422.782 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.077 local terms energy: -158.630613 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.629 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -529.717139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.717139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.287003 (E_RNA) where: Base-Base interactions energy: -398.629 where: short stacking energy: -147.483 Base-Backbone interact. energy: 0.585 local terms energy: -136.243235 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 4.570 (S_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: 71 Temperature: 1.150000 Total energy: -559.828950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.828950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.168582 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -148.788 Base-Backbone interact. energy: -0.684 local terms energy: -157.338421 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -508.130682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.130682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.910651 (E_RNA) where: Base-Base interactions energy: -381.754 where: short stacking energy: -140.725 Base-Backbone interact. energy: 0.722 local terms energy: -127.878712 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -39.876 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: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -454.698452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.698452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.108490 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -133.973 Base-Backbone interact. energy: -1.017 local terms energy: -121.976989 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 13.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -486.986953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.986953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.881161 (E_RNA) where: Base-Base interactions energy: -375.204 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.324 local terms energy: -113.352989 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -370.924537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.924537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.404008 (E_RNA) where: Base-Base interactions energy: -281.251 where: short stacking energy: -104.663 Base-Backbone interact. energy: 1.657 local terms energy: -105.809793 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 14.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -586.077266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.077266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320086 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.335 local terms energy: -161.328777 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -596.170057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.460116 (E_RNA) where: Base-Base interactions energy: -435.611 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.002 local terms energy: -162.002902 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -600.382997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.382997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586127 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.001 local terms energy: -164.997945 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -565.264909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.721969 (E_RNA) where: Base-Base interactions energy: -414.413 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.002 local terms energy: -151.306338 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -538.177374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.177374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.698831 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -150.995 Base-Backbone interact. energy: 1.788 local terms energy: -141.577050 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -530.864786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.864786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.385882 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -153.185 Base-Backbone interact. energy: 0.917 local terms energy: -127.082895 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -518.402196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.402196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.244979 (E_RNA) where: Base-Base interactions energy: -383.176 where: short stacking energy: -147.446 Base-Backbone interact. energy: -1.450 local terms energy: -134.618823 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -464.364326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.364326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.437279 (E_RNA) where: Base-Base interactions energy: -331.096 where: short stacking energy: -125.710 Base-Backbone interact. energy: -0.913 local terms energy: -143.428086 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -497.309903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.309903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.997159 (E_RNA) where: Base-Base interactions energy: -373.243 where: short stacking energy: -143.069 Base-Backbone interact. energy: 0.495 local terms energy: -125.249367 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -32.122 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -394.099911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.099911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.484234 (E_RNA) where: Base-Base interactions energy: -289.390 where: short stacking energy: -126.631 Base-Backbone interact. energy: 3.100 local terms energy: -123.194459 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 15.384 (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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -587.584812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.852819 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -164.524 Base-Backbone interact. energy: 0.713 local terms energy: -159.664881 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -611.062920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.062920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.330221 (E_RNA) where: Base-Base interactions energy: -444.679 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.295 local terms energy: -166.355871 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -609.194224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.194224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.302688 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -172.230 Base-Backbone interact. energy: -0.000 local terms energy: -167.811055 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -555.801608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.801608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.977110 (E_RNA) where: Base-Base interactions energy: -407.381 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.500 local terms energy: -149.331748 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -570.933813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206381 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.837 local terms energy: -158.500858 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -537.166717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.166717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.684297 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -156.470 Base-Backbone interact. energy: 1.872 local terms energy: -135.357628 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -40.301 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: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -498.773375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.773375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.320826 (E_RNA) where: Base-Base interactions energy: -378.988 where: short stacking energy: -140.514 Base-Backbone interact. energy: 1.252 local terms energy: -122.584659 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -502.040463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.040463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.920650 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -140.974 Base-Backbone interact. energy: -0.489 local terms energy: -126.109763 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -38.359 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: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -464.646173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.646173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.247183 (E_RNA) where: Base-Base interactions energy: -345.967 where: short stacking energy: -132.471 Base-Backbone interact. energy: 1.270 local terms energy: -131.550494 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 11.601 (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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -377.197660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.197660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.017582 (E_RNA) where: Base-Base interactions energy: -283.297 where: short stacking energy: -95.586 Base-Backbone interact. energy: -0.142 local terms energy: -105.578542 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -610.824153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929542 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -169.307 Base-Backbone interact. energy: -0.001 local terms energy: -171.793521 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -595.866758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.084401 (E_RNA) where: Base-Base interactions energy: -432.486 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.622 local terms energy: -162.976204 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -604.173528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.173528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.487988 (E_RNA) where: Base-Base interactions energy: -447.609 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.002 local terms energy: -156.877077 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -550.742902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.742902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.451670 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -150.712 Base-Backbone interact. energy: 4.105 local terms energy: -151.947467 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -543.894411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.894411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.079014 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -154.131 Base-Backbone interact. energy: 0.728 local terms energy: -136.902723 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -549.960894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.960894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.541077 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.368 local terms energy: -140.771444 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -45.677 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: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -513.013906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.013906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.748214 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -148.803 Base-Backbone interact. energy: 0.201 local terms energy: -135.781841 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -38.163 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -496.755980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.755980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.113585 (E_RNA) where: Base-Base interactions energy: -374.304 where: short stacking energy: -138.598 Base-Backbone interact. energy: -1.158 local terms energy: -121.651568 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -456.797956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.797956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.981126 (E_RNA) where: Base-Base interactions energy: -332.268 where: short stacking energy: -126.642 Base-Backbone interact. energy: -1.229 local terms energy: -133.484219 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 10.183 (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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -356.966180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.966180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.130027 (E_RNA) where: Base-Base interactions energy: -263.998 where: short stacking energy: -104.751 Base-Backbone interact. energy: -1.104 local terms energy: -104.027770 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 12.164 (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: 75 Temperature: 0.900000 Total energy: -612.598268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.598268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.765342 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -170.693 Base-Backbone interact. energy: -0.157 local terms energy: -169.226593 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.513 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: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -605.365107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.365107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587618 (E_RNA) where: Base-Base interactions energy: -433.069 where: short stacking energy: -167.491 Base-Backbone interact. energy: -0.123 local terms energy: -172.395474 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -50.200 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -586.025536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.025536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220875 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.770 local terms energy: -152.980087 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -45.941 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: 75 Temperature: 1.050000 Total energy: -566.994147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.994147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.226650 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -157.835 Base-Backbone interact. energy: 1.088 local terms energy: -158.627798 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -546.023511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.023511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.363631 (E_RNA) where: Base-Base interactions energy: -401.571 where: short stacking energy: -154.308 Base-Backbone interact. energy: -0.795 local terms energy: -144.997885 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 1.340 (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: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -548.001998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.001998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.029851 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.155 local terms energy: -141.855068 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -505.765315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.765315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.193935 (E_RNA) where: Base-Base interactions energy: -378.510 where: short stacking energy: -136.440 Base-Backbone interact. energy: -0.369 local terms energy: -127.314340 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -488.876808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.876808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.455022 (E_RNA) where: Base-Base interactions energy: -352.810 where: short stacking energy: -133.866 Base-Backbone interact. energy: -1.024 local terms energy: -141.898621 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -494.505758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.505758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.234330 (E_RNA) where: Base-Base interactions energy: -371.147 where: short stacking energy: -129.803 Base-Backbone interact. energy: 4.158 local terms energy: -128.244878 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -376.975007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.975007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.551426 (E_RNA) where: Base-Base interactions energy: -282.936 where: short stacking energy: -109.123 Base-Backbone interact. energy: 0.343 local terms energy: -109.958286 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 15.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -609.904105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.904105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.009352 (E_RNA) where: Base-Base interactions energy: -440.881 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.001 local terms energy: -169.127658 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -592.078943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.078943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.548328 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.042 local terms energy: -164.795044 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -566.474174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.474174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726294 (E_RNA) where: Base-Base interactions energy: -416.520 where: short stacking energy: -150.907 Base-Backbone interact. energy: 0.812 local terms energy: -151.018041 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -41.986 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: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -578.518595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.518595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.718247 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.266 local terms energy: -156.370280 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -46.869 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -551.848165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.848165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.038486 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.023 local terms energy: -143.050499 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -44.110 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: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -537.454526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.454526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.227127 (E_RNA) where: Base-Base interactions energy: -405.935 where: short stacking energy: -154.048 Base-Backbone interact. energy: 4.147 local terms energy: -136.439459 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -523.187409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.187409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.739515 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.679 local terms energy: -121.629856 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -473.929691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.929691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.536795 (E_RNA) where: Base-Base interactions energy: -341.341 where: short stacking energy: -130.775 Base-Backbone interact. energy: 0.247 local terms energy: -136.442852 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -464.811613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.811613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.462693 (E_RNA) where: Base-Base interactions energy: -339.317 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.085 local terms energy: -128.060324 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -358.286016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.286016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.741879 (E_RNA) where: Base-Base interactions energy: -270.968 where: short stacking energy: -104.616 Base-Backbone interact. energy: 0.185 local terms energy: -96.958496 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 9.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -608.336091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.336091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.461116 (E_RNA) where: Base-Base interactions energy: -447.329 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.001 local terms energy: -161.131249 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -49.755 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: 77 Temperature: 0.950000 Total energy: -597.400121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.400121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616216 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.126 local terms energy: -161.736714 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -556.939280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.939280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205794 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.370 local terms energy: -149.920264 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -41.046 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: 77 Temperature: 1.050000 Total energy: -570.440242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.440242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.500195 (E_RNA) where: Base-Base interactions energy: -417.701 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.188 local terms energy: -152.610535 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -44.251 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -561.161798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.161798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.609490 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.750 local terms energy: -143.394720 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -532.388525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.388525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.350823 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.464 local terms energy: -135.515479 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.962 (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: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -510.675820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.675820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.098081 (E_RNA) where: Base-Base interactions energy: -380.650 where: short stacking energy: -140.827 Base-Backbone interact. energy: 0.223 local terms energy: -132.670405 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -506.348523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.348523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.925793 (E_RNA) where: Base-Base interactions energy: -375.027 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.635 local terms energy: -135.264313 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 4.577 (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: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -468.561713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.561713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.658431 (E_RNA) where: Base-Base interactions energy: -352.658 where: short stacking energy: -141.153 Base-Backbone interact. energy: -0.286 local terms energy: -129.416493 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -352.607052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.607052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.451348 (E_RNA) where: Base-Base interactions energy: -255.364 where: short stacking energy: -106.554 Base-Backbone interact. energy: 3.712 local terms energy: -111.799697 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -611.717755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.717755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.869202 (E_RNA) where: Base-Base interactions energy: -443.999 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.001 local terms energy: -168.104079 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -601.984433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.984433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.101390 (E_RNA) where: Base-Base interactions energy: -434.214 where: short stacking energy: -165.492 Base-Backbone interact. energy: 0.986 local terms energy: -168.874384 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -573.806725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.806725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220164 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.785 local terms energy: -152.710650 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -554.468373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.468373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.717146 (E_RNA) where: Base-Base interactions energy: -412.099 where: short stacking energy: -154.783 Base-Backbone interact. energy: 0.051 local terms energy: -142.669107 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -565.502544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.502544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.699604 (E_RNA) where: Base-Base interactions energy: -410.957 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.698 local terms energy: -154.044708 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -526.355841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.355841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.587489 (E_RNA) where: Base-Base interactions energy: -393.192 where: short stacking energy: -145.167 Base-Backbone interact. energy: 3.865 local terms energy: -138.362154 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.232 (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: 78 Temperature: 1.200000 Total energy: -516.202355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.202355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.375084 (E_RNA) where: Base-Base interactions energy: -393.536 where: short stacking energy: -150.224 Base-Backbone interact. energy: -1.550 local terms energy: -122.289640 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -39.607 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: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -517.901901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.901901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.596505 (E_RNA) where: Base-Base interactions energy: -385.948 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.205 local terms energy: -132.443350 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -448.045315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.045315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.816906 (E_RNA) where: Base-Base interactions energy: -333.303 where: short stacking energy: -133.686 Base-Backbone interact. energy: -0.217 local terms energy: -128.296753 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 13.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -344.807072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.807072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.394156 (E_RNA) where: Base-Base interactions energy: -247.705 where: short stacking energy: -88.109 Base-Backbone interact. energy: -1.356 local terms energy: -110.332738 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 14.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -604.991700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.991700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.035193 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.001 local terms energy: -166.100829 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -600.145592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.795666 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.008 local terms energy: -168.955670 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -52.313 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -577.380854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.380854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.638838 (E_RNA) where: Base-Base interactions energy: -420.600 where: short stacking energy: -161.908 Base-Backbone interact. energy: 0.949 local terms energy: -157.987434 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -566.165468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.165468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.578781 (E_RNA) where: Base-Base interactions energy: -422.645 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.390 local terms energy: -143.543913 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -41.359 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -533.415710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.415710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.664426 (E_RNA) where: Base-Base interactions energy: -399.698 where: short stacking energy: -145.979 Base-Backbone interact. energy: 5.009 local terms energy: -138.975087 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -518.045248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.045248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.418288 (E_RNA) where: Base-Base interactions energy: -381.695 where: short stacking energy: -139.176 Base-Backbone interact. energy: -1.354 local terms energy: -135.369237 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -518.454312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.773501 (E_RNA) where: Base-Base interactions energy: -391.527 where: short stacking energy: -145.645 Base-Backbone interact. energy: 1.455 local terms energy: -129.701466 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -529.368843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.368843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.628938 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -151.051 Base-Backbone interact. energy: 2.394 local terms energy: -130.151323 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -439.966977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.966977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.249572 (E_RNA) where: Base-Base interactions energy: -340.393 where: short stacking energy: -131.498 Base-Backbone interact. energy: 7.569 local terms energy: -123.647008 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 16.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -328.895290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.895290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.990762 (E_RNA) where: Base-Base interactions energy: -239.964 where: short stacking energy: -85.828 Base-Backbone interact. energy: -0.996 local terms energy: -103.030106 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 15.095 (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: 80 Temperature: 0.900000 Total energy: -610.118402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.118402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.419317 (E_RNA) where: Base-Base interactions energy: -450.753 where: short stacking energy: -176.655 Base-Backbone interact. energy: -0.292 local terms energy: -159.374299 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -605.414212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674051 (E_RNA) where: Base-Base interactions energy: -437.077 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.008 local terms energy: -168.589321 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -574.619309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.619309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980741 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.232 local terms energy: -144.667321 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -45.979 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: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -569.075693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.075693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.336489 (E_RNA) where: Base-Base interactions energy: -423.159 where: short stacking energy: -163.098 Base-Backbone interact. energy: -1.278 local terms energy: -144.899941 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -43.619 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: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -532.403152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.072584 (E_RNA) where: Base-Base interactions energy: -392.452 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.790 local terms energy: -139.831114 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -529.933805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.933805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.417130 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -141.202 Base-Backbone interact. energy: 2.212 local terms energy: -142.789002 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -39.679 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: 80 Temperature: 1.200000 Total energy: -521.162210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.162210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.511525 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -145.491 Base-Backbone interact. energy: 0.059 local terms energy: -127.493023 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -516.183031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.183031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.972806 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.816 local terms energy: -135.455596 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -450.136945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.136945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.673769 (E_RNA) where: Base-Base interactions energy: -338.954 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.728 local terms energy: -118.991687 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -351.563298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.563298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.874365 (E_RNA) where: Base-Base interactions energy: -253.235 where: short stacking energy: -94.268 Base-Backbone interact. energy: 0.516 local terms energy: -112.154968 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 13.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -602.095790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.095790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.346283 (E_RNA) where: Base-Base interactions energy: -441.339 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.239 local terms energy: -160.768080 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -606.421975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.421975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.519318 (E_RNA) where: Base-Base interactions energy: -442.136 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.001 local terms energy: -164.382595 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -571.144230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.144230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.277032 (E_RNA) where: Base-Base interactions energy: -420.408 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.018 local terms energy: -150.851835 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -581.378683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.657872 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.835 local terms energy: -152.907677 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -539.598704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.598704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.940373 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.849 local terms energy: -136.733766 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -536.592012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.542741 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.279 local terms energy: -138.929451 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -520.446259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.446259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.811721 (E_RNA) where: Base-Base interactions energy: -395.734 where: short stacking energy: -149.562 Base-Backbone interact. energy: 2.452 local terms energy: -127.529260 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -40.368 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: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -510.535817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.535817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.990798 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -143.469 Base-Backbone interact. energy: 1.363 local terms energy: -135.920126 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -455.549593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.549593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.394947 (E_RNA) where: Base-Base interactions energy: -349.644 where: short stacking energy: -125.529 Base-Backbone interact. energy: -1.106 local terms energy: -110.645070 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 5.845 (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: 81 Temperature: 1.350000 Total energy: -358.170578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.170578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.258096 (E_RNA) where: Base-Base interactions energy: -257.333 where: short stacking energy: -100.399 Base-Backbone interact. energy: -1.237 local terms energy: -115.688366 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -24.012 Dist. restrs. and SS energy: 16.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -606.035759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.035759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.340640 (E_RNA) where: Base-Base interactions energy: -439.875 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.002 local terms energy: -166.463989 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.055 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: 82 Temperature: 0.950000 Total energy: -592.675431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.675431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.950948 (E_RNA) where: Base-Base interactions energy: -436.094 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.042 local terms energy: -156.815099 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -576.078490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.078490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160278 (E_RNA) where: Base-Base interactions energy: -421.104 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.862 local terms energy: -154.194999 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -46.014 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: 82 Temperature: 1.050000 Total energy: -565.274078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495087 (E_RNA) where: Base-Base interactions energy: -411.761 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.922 local terms energy: -152.811425 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -542.800729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.800729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.134850 (E_RNA) where: Base-Base interactions energy: -401.827 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.890 local terms energy: -140.418178 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -530.563046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.563046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.861918 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -138.277 Base-Backbone interact. energy: 2.833 local terms energy: -143.376685 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -522.075537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.075537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.527282 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -137.794 Base-Backbone interact. energy: 8.083 local terms energy: -136.658449 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -527.179612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.179612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.413725 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -145.848 Base-Backbone interact. energy: 4.477 local terms energy: -138.827818 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -457.218850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.218850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.212620 (E_RNA) where: Base-Base interactions energy: -341.818 where: short stacking energy: -131.362 Base-Backbone interact. energy: 2.705 local terms energy: -128.099515 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -338.618625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.618625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.409678 (E_RNA) where: Base-Base interactions energy: -247.323 where: short stacking energy: -90.592 Base-Backbone interact. energy: 0.297 local terms energy: -106.383034 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 14.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -604.223938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.223938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.471834 (E_RNA) where: Base-Base interactions energy: -448.261 where: short stacking energy: -173.080 Base-Backbone interact. energy: -0.091 local terms energy: -156.120157 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.764 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: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -602.829121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.982995 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.031 local terms energy: -167.094191 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -33.136 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -572.929576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.929576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.261748 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.334 local terms energy: -159.627805 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -541.212143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.212143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924803 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -151.295 Base-Backbone interact. energy: 0.511 local terms energy: -136.723672 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -37.114 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: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -551.252807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.252807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819566 (E_RNA) where: Base-Base interactions energy: -406.695 where: short stacking energy: -150.589 Base-Backbone interact. energy: -0.091 local terms energy: -145.033892 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -46.833 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: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -536.747770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.747770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.246231 (E_RNA) where: Base-Base interactions energy: -399.653 where: short stacking energy: -152.162 Base-Backbone interact. energy: 5.057 local terms energy: -142.650880 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -529.321753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.321753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.688815 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.076 local terms energy: -135.093528 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -37.622 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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -519.853445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.853445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.107825 (E_RNA) where: Base-Base interactions energy: -391.719 where: short stacking energy: -141.148 Base-Backbone interact. energy: 1.138 local terms energy: -129.527112 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -40.169 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: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -448.868687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.868687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.262208 (E_RNA) where: Base-Base interactions energy: -331.253 where: short stacking energy: -133.977 Base-Backbone interact. energy: -0.724 local terms energy: -128.284725 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 11.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -351.996794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.996794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.344058 (E_RNA) where: Base-Base interactions energy: -246.537 where: short stacking energy: -90.520 Base-Backbone interact. energy: -1.142 local terms energy: -117.665542 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -21.597 Dist. restrs. and SS energy: 13.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -607.689356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.689356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.955098 (E_RNA) where: Base-Base interactions energy: -447.925 where: short stacking energy: -174.044 Base-Backbone interact. energy: -0.001 local terms energy: -160.029396 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.450 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: 84 Temperature: 0.950000 Total energy: -600.513884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.513884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.570825 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.214 local terms energy: -162.037794 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -52.378 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -575.425781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.425781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.616542 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -162.058 Base-Backbone interact. energy: -1.714 local terms energy: -150.337566 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -540.758475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.758475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.046367 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -150.743 Base-Backbone interact. energy: -1.139 local terms energy: -142.514857 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -548.605072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.605072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.890144 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -152.222 Base-Backbone interact. energy: 3.708 local terms energy: -146.021955 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -42.043 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -543.369525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.369525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.156407 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.290 local terms energy: -137.559128 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -509.951197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.951197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.450930 (E_RNA) where: Base-Base interactions energy: -375.450 where: short stacking energy: -135.652 Base-Backbone interact. energy: 0.343 local terms energy: -136.342959 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -518.344225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.344225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.989884 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -140.544 Base-Backbone interact. energy: -0.120 local terms energy: -126.567742 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -440.872038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.872038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.683353 (E_RNA) where: Base-Base interactions energy: -331.880 where: short stacking energy: -128.472 Base-Backbone interact. energy: 0.255 local terms energy: -118.058181 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -353.028727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.028727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.404952 (E_RNA) where: Base-Base interactions energy: -273.019 where: short stacking energy: -108.537 Base-Backbone interact. energy: -1.345 local terms energy: -95.041572 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 16.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -612.575902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.575902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.639704 (E_RNA) where: Base-Base interactions energy: -443.902 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.240 local terms energy: -168.497034 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -603.988877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.988877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.436231 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.002 local terms energy: -163.069502 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -574.295950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.295950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.425240 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -163.397 Base-Backbone interact. energy: -0.741 local terms energy: -142.042619 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -544.262340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.262340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.400519 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -143.292 Base-Backbone interact. energy: -1.027 local terms energy: -140.293469 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -541.543829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.936598 (E_RNA) where: Base-Base interactions energy: -400.240 where: short stacking energy: -149.058 Base-Backbone interact. energy: -2.020 local terms energy: -139.676472 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -41.725 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: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -535.789177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.789177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.979897 (E_RNA) where: Base-Base interactions energy: -398.276 where: short stacking energy: -151.639 Base-Backbone interact. energy: 2.127 local terms energy: -139.830491 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -12.432 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -43.050 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: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -536.798711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.798711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.812377 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.017 local terms energy: -133.336946 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -45.570 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -520.261738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.261738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.431836 (E_RNA) where: Base-Base interactions energy: -378.850 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.011 local terms energy: -141.571185 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -38.179 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: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -447.577385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.577385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.879736 (E_RNA) where: Base-Base interactions energy: -332.640 where: short stacking energy: -124.529 Base-Backbone interact. energy: 3.868 local terms energy: -125.108261 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -327.378272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.378272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.330983 (E_RNA) where: Base-Base interactions energy: -245.286 where: short stacking energy: -86.314 Base-Backbone interact. energy: 1.216 local terms energy: -111.260869 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 27.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -602.736166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.736166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989249 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.043 local terms energy: -160.726424 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -597.252634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.252634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.333857 (E_RNA) where: Base-Base interactions energy: -434.833 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.062 local terms energy: -162.439398 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -50.570 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: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -569.612646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.612646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.819494 (E_RNA) where: Base-Base interactions energy: -422.487 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.410 local terms energy: -146.922724 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -46.736 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -541.346807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.346807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.639133 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -153.417 Base-Backbone interact. energy: -1.197 local terms energy: -135.014254 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -545.361907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.833156 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.284 local terms energy: -147.235745 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -550.517338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.517338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638675 (E_RNA) where: Base-Base interactions energy: -401.701 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.337 local terms energy: -148.600474 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -42.157 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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -547.161223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.161223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442297 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.117 local terms energy: -135.522628 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -46.546 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: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -518.555973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.555973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.124880 (E_RNA) where: Base-Base interactions energy: -388.137 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.086 local terms energy: -130.901900 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -440.258424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.258424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.676938 (E_RNA) where: Base-Base interactions energy: -335.443 where: short stacking energy: -123.657 Base-Backbone interact. energy: 0.151 local terms energy: -113.384955 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -313.243274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.018866 (E_RNA) where: Base-Base interactions energy: -225.258 where: short stacking energy: -77.339 Base-Backbone interact. energy: 0.671 local terms energy: -104.949511 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 15.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -607.085636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.085636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.299103 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.042 local terms energy: -159.930745 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.754 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: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -601.080623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.080623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.262108 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.008 local terms energy: -162.325460 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -48.727 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: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -573.005140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.005140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229809 (E_RNA) where: Base-Base interactions energy: -421.066 where: short stacking energy: -160.436 Base-Backbone interact. energy: -0.507 local terms energy: -151.656807 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -541.497775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.497775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876666 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -146.182 Base-Backbone interact. energy: 0.502 local terms energy: -149.309646 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -42.482 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -531.290612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.290612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.735816 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -148.808 Base-Backbone interact. energy: 1.640 local terms energy: -137.574271 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -39.782 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: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -555.381620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.381620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.759660 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.004 local terms energy: -143.653806 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -531.555154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.555154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114866 (E_RNA) where: Base-Base interactions energy: -400.290 where: short stacking energy: -149.930 Base-Backbone interact. energy: 3.468 local terms energy: -135.293391 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -39.971 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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -455.929374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.929374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.453382 (E_RNA) where: Base-Base interactions energy: -337.960 where: short stacking energy: -129.782 Base-Backbone interact. energy: -0.564 local terms energy: -123.929345 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -512.908500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.908500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.508528 (E_RNA) where: Base-Base interactions energy: -383.848 where: short stacking energy: -141.747 Base-Backbone interact. energy: 0.299 local terms energy: -129.959600 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -335.138835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.138835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.502979 (E_RNA) where: Base-Base interactions energy: -235.207 where: short stacking energy: -87.479 Base-Backbone interact. energy: 0.406 local terms energy: -110.702184 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 10.364 (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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -601.467261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.467261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.548695 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.003 local terms energy: -169.842477 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -52.358 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: 88 Temperature: 0.950000 Total energy: -597.723561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.723561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.102051 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.000 local terms energy: -154.401782 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -50.396 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -553.370528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.370528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.281324 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -157.830 Base-Backbone interact. energy: 0.243 local terms energy: -146.579736 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -563.904600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.904600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.312562 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.728 local terms energy: -148.061902 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -565.582093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.582093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608557 (E_RNA) where: Base-Base interactions energy: -427.472 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.419 local terms energy: -137.717587 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -45.457 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -520.475678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.475678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.068372 (E_RNA) where: Base-Base interactions energy: -390.209 where: short stacking energy: -146.258 Base-Backbone interact. energy: 1.956 local terms energy: -132.816013 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -524.194374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.194374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.446622 (E_RNA) where: Base-Base interactions energy: -392.687 where: short stacking energy: -145.011 Base-Backbone interact. energy: 0.444 local terms energy: -132.202746 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -437.592237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.592237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.367191 (E_RNA) where: Base-Base interactions energy: -317.259 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.635 local terms energy: -125.472707 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -507.956832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.956832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.674153 (E_RNA) where: Base-Base interactions energy: -382.039 where: short stacking energy: -142.807 Base-Backbone interact. energy: 0.734 local terms energy: -127.369103 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -340.154340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.154340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.722634 (E_RNA) where: Base-Base interactions energy: -253.543 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.973 local terms energy: -99.206810 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 13.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -602.640218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.640218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833488 (E_RNA) where: Base-Base interactions energy: -443.258 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.006 local terms energy: -159.569998 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -593.165095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.165095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368303 (E_RNA) where: Base-Base interactions energy: -434.648 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.041 local terms energy: -158.678875 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -555.703331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.703331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.945163 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -153.416 Base-Backbone interact. energy: -1.461 local terms energy: -137.818900 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -566.226373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.226373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409575 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.037 local terms energy: -152.552882 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -45.931 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: 89 Temperature: 1.100000 Total energy: -560.384620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.384620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650716 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -163.037 Base-Backbone interact. energy: 1.613 local terms energy: -133.737764 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -45.214 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -519.207959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.207959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.674701 (E_RNA) where: Base-Base interactions energy: -390.219 where: short stacking energy: -138.374 Base-Backbone interact. energy: 0.046 local terms energy: -129.501511 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -39.332 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: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -518.852568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.852568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.473247 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -146.080 Base-Backbone interact. energy: 4.406 local terms energy: -129.617514 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -38.647 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: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -519.675796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.675796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.127439 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.011 local terms energy: -136.694512 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -436.577588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.577588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.856240 (E_RNA) where: Base-Base interactions energy: -330.497 where: short stacking energy: -130.450 Base-Backbone interact. energy: 0.316 local terms energy: -113.675037 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -342.298729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.298729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.962341 (E_RNA) where: Base-Base interactions energy: -255.794 where: short stacking energy: -102.403 Base-Backbone interact. energy: -0.241 local terms energy: -103.927507 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 17.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -608.914148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.914148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.012860 (E_RNA) where: Base-Base interactions energy: -453.443 where: short stacking energy: -178.162 Base-Backbone interact. energy: -0.001 local terms energy: -155.568795 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -597.628043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.628043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735375 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.072 local terms energy: -156.446333 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -48.571 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: 90 Temperature: 1.000000 Total energy: -570.538947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.538947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.826656 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -161.075 Base-Backbone interact. energy: 1.301 local terms energy: -153.754832 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -557.049478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.049478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.524153 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -155.453 Base-Backbone interact. energy: 0.801 local terms energy: -146.829206 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -574.205484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.489466 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -161.086 Base-Backbone interact. energy: -0.680 local terms energy: -152.526201 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -45.687 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -534.354234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.354234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865060 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -148.517 Base-Backbone interact. energy: -0.103 local terms energy: -136.990175 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -524.586312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.586312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.853650 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -136.707 Base-Backbone interact. energy: -0.034 local terms energy: -146.498560 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -41.365 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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -516.409442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.409442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.174629 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -142.139 Base-Backbone interact. energy: 0.573 local terms energy: -136.723798 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.942 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: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -428.167626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.167626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.623906 (E_RNA) where: Base-Base interactions energy: -324.667 where: short stacking energy: -128.265 Base-Backbone interact. energy: -1.087 local terms energy: -114.869923 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 12.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -342.596494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.596494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.810180 (E_RNA) where: Base-Base interactions energy: -255.863 where: short stacking energy: -87.929 Base-Backbone interact. energy: -0.188 local terms energy: -99.758626 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 13.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -607.707586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.707586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.732292 (E_RNA) where: Base-Base interactions energy: -443.873 where: short stacking energy: -172.893 Base-Backbone interact. energy: -0.002 local terms energy: -163.857242 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -604.940943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.940943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.121307 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -171.587 Base-Backbone interact. energy: -0.042 local terms energy: -167.180379 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -574.237540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.237540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780790 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -161.853 Base-Backbone interact. energy: 0.410 local terms energy: -149.051016 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -565.980944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.980944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273237 (E_RNA) where: Base-Base interactions energy: -408.972 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.273 local terms energy: -157.028406 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -541.941120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.941120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.102509 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -153.371 Base-Backbone interact. energy: 1.130 local terms energy: -135.356706 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -42.894 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -528.980232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.980232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.468236 (E_RNA) where: Base-Base interactions energy: -395.412 where: short stacking energy: -146.368 Base-Backbone interact. energy: 0.210 local terms energy: -134.266220 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -503.135040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.135040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300909 (E_RNA) where: Base-Base interactions energy: -369.272 where: short stacking energy: -131.480 Base-Backbone interact. energy: 0.096 local terms energy: -139.125024 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -513.163980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.163980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.263458 (E_RNA) where: Base-Base interactions energy: -373.411 where: short stacking energy: -130.619 Base-Backbone interact. energy: 1.796 local terms energy: -143.648105 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -429.080216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.080216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.914219 (E_RNA) where: Base-Base interactions energy: -323.765 where: short stacking energy: -122.359 Base-Backbone interact. energy: 1.374 local terms energy: -118.523430 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 11.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -315.097618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.097618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.739287 (E_RNA) where: Base-Base interactions energy: -226.848 where: short stacking energy: -85.234 Base-Backbone interact. energy: 0.162 local terms energy: -102.053707 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 13.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -607.763930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087647 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.004 local terms energy: -175.108275 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -606.443856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.443856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.517850 (E_RNA) where: Base-Base interactions energy: -443.963 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.043 local terms energy: -162.511601 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -580.558307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.558307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.861551 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.377 local terms energy: -152.523943 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -563.620540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127832 (E_RNA) where: Base-Base interactions energy: -422.994 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.573 local terms energy: -140.560241 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -544.858621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.858621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.907169 (E_RNA) where: Base-Base interactions energy: -398.541 where: short stacking energy: -147.245 Base-Backbone interact. energy: -1.328 local terms energy: -146.752351 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -538.717597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.717597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.366907 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.108 local terms energy: -136.821349 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -38.313 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -518.342695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.342695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.450375 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -140.482 Base-Backbone interact. energy: 0.667 local terms energy: -139.228562 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -503.764467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.764467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.549130 (E_RNA) where: Base-Base interactions energy: -372.663 where: short stacking energy: -134.673 Base-Backbone interact. energy: 1.588 local terms energy: -133.473724 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -418.061276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.061276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.918589 (E_RNA) where: Base-Base interactions energy: -307.818 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.595 local terms energy: -120.506504 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -295.712544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.712544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.164506 (E_RNA) where: Base-Base interactions energy: -221.603 where: short stacking energy: -96.758 Base-Backbone interact. energy: -2.231 local terms energy: -93.810593 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -18.096 Dist. restrs. and SS energy: 21.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -614.079014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.079014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.272083 (E_RNA) where: Base-Base interactions energy: -448.927 where: short stacking energy: -174.762 Base-Backbone interact. energy: -0.001 local terms energy: -165.344536 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -597.220184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.220184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.752004 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.003 local terms energy: -161.942955 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -587.309407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.309407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519448 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.002 local terms energy: -146.449475 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -575.564743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667171 (E_RNA) where: Base-Base interactions energy: -424.743 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.260 local terms energy: -150.664645 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -534.372734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.372734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.981832 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -149.006 Base-Backbone interact. energy: 2.736 local terms energy: -145.149970 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -537.648148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.648148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.726334 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.012 local terms energy: -149.820807 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -44.050 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -520.113997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.113997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.523255 (E_RNA) where: Base-Base interactions energy: -391.591 where: short stacking energy: -140.981 Base-Backbone interact. energy: 5.771 local terms energy: -134.703562 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -39.329 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: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -524.921395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.921395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.050820 (E_RNA) where: Base-Base interactions energy: -390.859 where: short stacking energy: -144.029 Base-Backbone interact. energy: 0.896 local terms energy: -136.088466 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -40.324 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -420.540226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.540226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.822627 (E_RNA) where: Base-Base interactions energy: -307.139 where: short stacking energy: -115.653 Base-Backbone interact. energy: 2.486 local terms energy: -128.170049 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 12.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -308.982868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.982868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.521061 (E_RNA) where: Base-Base interactions energy: -225.641 where: short stacking energy: -90.023 Base-Backbone interact. energy: -0.597 local terms energy: -99.282665 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 16.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -611.058923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.058923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.114343 (E_RNA) where: Base-Base interactions energy: -446.402 where: short stacking energy: -175.016 Base-Backbone interact. energy: -0.001 local terms energy: -164.711058 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -607.939973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.131004 (E_RNA) where: Base-Base interactions energy: -445.584 where: short stacking energy: -173.434 Base-Backbone interact. energy: -0.002 local terms energy: -162.544938 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -575.559540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.559540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.628530 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.424 local terms energy: -144.515057 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -588.870190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014408 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -164.746 Base-Backbone interact. energy: -0.005 local terms energy: -157.596170 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -50.980 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -546.922407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.922407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190871 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.144 local terms energy: -138.028101 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -42.274 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: 94 Temperature: 1.150000 Total energy: -523.324917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.324917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.976118 (E_RNA) where: Base-Base interactions energy: -386.989 where: short stacking energy: -145.969 Base-Backbone interact. energy: 4.319 local terms energy: -141.306124 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -42.075 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: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -529.544754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.544754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.148214 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.035 local terms energy: -141.741038 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -520.832766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.832766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.134971 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -147.306 Base-Backbone interact. energy: 2.529 local terms energy: -124.862056 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -38.176 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: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -431.886443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.886443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.240516 (E_RNA) where: Base-Base interactions energy: -317.452 where: short stacking energy: -120.264 Base-Backbone interact. energy: -0.878 local terms energy: -124.910452 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 11.354 (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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -336.659821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.659821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.193565 (E_RNA) where: Base-Base interactions energy: -251.844 where: short stacking energy: -103.369 Base-Backbone interact. energy: 0.632 local terms energy: -100.244537 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: 14.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -606.533057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.533057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.857609 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.004 local terms energy: -165.209246 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -607.016948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266910 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.009 local terms energy: -171.900356 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -52.825 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -569.073306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.815150 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -160.894 Base-Backbone interact. energy: -1.464 local terms energy: -151.505963 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -46.602 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -575.289188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.289188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534144 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.001 local terms energy: -145.304541 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -547.966185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.966185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.445555 (E_RNA) where: Base-Base interactions energy: -401.147 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.089 local terms energy: -147.209566 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.254 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: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -523.363986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217828 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -148.063 Base-Backbone interact. energy: 0.858 local terms energy: -128.719442 where: bonds (distance) C4'-P energy: -8.112 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -497.032434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.032434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.804804 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.398 local terms energy: -133.833598 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -508.521946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.521946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.970101 (E_RNA) where: Base-Base interactions energy: -375.043 where: short stacking energy: -137.614 Base-Backbone interact. energy: 0.929 local terms energy: -134.856342 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -414.458041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.458041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.536641 (E_RNA) where: Base-Base interactions energy: -307.820 where: short stacking energy: -108.009 Base-Backbone interact. energy: -0.099 local terms energy: -114.616759 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -28.965 Dist. restrs. and SS energy: 8.079 (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: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -385.263983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.263983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.848513 (E_RNA) where: Base-Base interactions energy: -297.821 where: short stacking energy: -124.314 Base-Backbone interact. energy: -0.789 local terms energy: -96.375678 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -5.853 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -609.838291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.838291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.116948 (E_RNA) where: Base-Base interactions energy: -443.183 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.000 local terms energy: -166.933563 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -52.034 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -600.840557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.050441 (E_RNA) where: Base-Base interactions energy: -442.617 where: short stacking energy: -172.330 Base-Backbone interact. energy: -0.001 local terms energy: -158.432640 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -592.206941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.472095 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.289 local terms energy: -163.494677 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.603 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -566.700127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.700127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.019529 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.576 local terms energy: -143.719072 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -531.734189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.734189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.092986 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -141.290 Base-Backbone interact. energy: 0.129 local terms energy: -145.768506 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -42.138 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: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -528.549411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.549411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.960110 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.097 local terms energy: -125.441786 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -499.888069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.888069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.790669 (E_RNA) where: Base-Base interactions energy: -361.529 where: short stacking energy: -129.715 Base-Backbone interact. energy: 0.045 local terms energy: -140.804639 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -512.633304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.633304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.534020 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.199 local terms energy: -127.578919 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -408.471018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.471018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.306121 (E_RNA) where: Base-Base interactions energy: -307.455 where: short stacking energy: -116.010 Base-Backbone interact. energy: -0.440 local terms energy: -113.411590 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 12.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -437.023917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.023917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.626906 (E_RNA) where: Base-Base interactions energy: -320.600 where: short stacking energy: -122.621 Base-Backbone interact. energy: 0.017 local terms energy: -122.043979 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -613.102180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.102180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.157250 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -170.672 Base-Backbone interact. energy: -0.001 local terms energy: -167.310307 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -601.278714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481664 (E_RNA) where: Base-Base interactions energy: -435.791 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.264 local terms energy: -165.426356 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -601.307963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.428955 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.000 local terms energy: -157.049257 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.970 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: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -548.905280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.905280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.175554 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.071 local terms energy: -147.690886 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.754 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: 97 Temperature: 1.100000 Total energy: -566.316447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.316447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021049 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.714 local terms energy: -159.117341 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -537.691802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.951646 (E_RNA) where: Base-Base interactions energy: -408.405 where: short stacking energy: -151.955 Base-Backbone interact. energy: 0.490 local terms energy: -130.036496 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -498.812917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.812917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.269034 (E_RNA) where: Base-Base interactions energy: -372.825 where: short stacking energy: -141.691 Base-Backbone interact. energy: 0.699 local terms energy: -135.143261 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 8.456 (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: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -538.754778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.417197 (E_RNA) where: Base-Base interactions energy: -402.416 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.133 local terms energy: -136.868167 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -40.250 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: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -406.875587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.875587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.085065 (E_RNA) where: Base-Base interactions energy: -292.308 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.685 local terms energy: -124.091554 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -452.245335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.245335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.130844 (E_RNA) where: Base-Base interactions energy: -336.182 where: short stacking energy: -121.274 Base-Backbone interact. energy: -0.930 local terms energy: -117.018046 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -607.703231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.703231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.760418 (E_RNA) where: Base-Base interactions energy: -442.102 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.003 local terms energy: -165.654585 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.669 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -598.663379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.663379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.724636 (E_RNA) where: Base-Base interactions energy: -441.725 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.007 local terms energy: -156.993116 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -593.805439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.805439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.285254 (E_RNA) where: Base-Base interactions energy: -431.686 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.001 local terms energy: -162.598324 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -544.722747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.722747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.066209 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -153.607 Base-Backbone interact. energy: 0.548 local terms energy: -138.572388 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -40.429 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: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -570.072916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.072916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.141777 (E_RNA) where: Base-Base interactions energy: -423.795 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.712 local terms energy: -145.634375 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -45.964 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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -539.229920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.229920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608588 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.150 local terms energy: -137.703186 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -40.520 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: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -539.273346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.273346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.428791 (E_RNA) where: Base-Base interactions energy: -402.009 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.061 local terms energy: -137.359442 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -495.233197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.233197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.667657 (E_RNA) where: Base-Base interactions energy: -369.508 where: short stacking energy: -137.160 Base-Backbone interact. energy: 2.337 local terms energy: -131.496836 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 3.434 (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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -471.176658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.176658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.779058 (E_RNA) where: Base-Base interactions energy: -345.142 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.552 local terms energy: -126.084658 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -401.805745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.805745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.152257 (E_RNA) where: Base-Base interactions energy: -300.531 where: short stacking energy: -112.509 Base-Backbone interact. energy: 1.459 local terms energy: -115.080570 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -32.431 Dist. restrs. and SS energy: 12.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -605.223597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.223597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.457237 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.004 local terms energy: -173.923913 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -592.699831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.699831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795786 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.002 local terms energy: -157.513908 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.142 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -594.360678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760436 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -170.553 Base-Backbone interact. energy: -0.001 local terms energy: -155.274907 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -52.168 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: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -569.861048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.861048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.407974 (E_RNA) where: Base-Base interactions energy: -424.394 where: short stacking energy: -160.049 Base-Backbone interact. energy: -0.262 local terms energy: -145.751764 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -45.770 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: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -548.297797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.297797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.743941 (E_RNA) where: Base-Base interactions energy: -407.177 where: short stacking energy: -150.970 Base-Backbone interact. energy: 0.161 local terms energy: -141.728523 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -538.662423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.662423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.992643 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -156.385 Base-Backbone interact. energy: 3.113 local terms energy: -128.395901 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -40.772 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -530.752286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.752286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.321240 (E_RNA) where: Base-Base interactions energy: -396.851 where: short stacking energy: -142.646 Base-Backbone interact. energy: 0.548 local terms energy: -135.018667 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -500.426972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.426972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268703 (E_RNA) where: Base-Base interactions energy: -368.569 where: short stacking energy: -140.670 Base-Backbone interact. energy: 0.817 local terms energy: -135.516404 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -482.457882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.686944 (E_RNA) where: Base-Base interactions energy: -369.270 where: short stacking energy: -126.847 Base-Backbone interact. energy: 5.682 local terms energy: -122.819645 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -406.586814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.586814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.996770 (E_RNA) where: Base-Base interactions energy: -310.186 where: short stacking energy: -125.796 Base-Backbone interact. energy: 1.670 local terms energy: -113.481053 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 15.410 (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: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -603.779335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.779335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.809523 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.280 local terms energy: -159.940105 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -49.372 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -594.164095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.164095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740630 (E_RNA) where: Base-Base interactions energy: -436.255 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.158 local terms energy: -158.327789 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -48.172 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -595.627425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.627425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833846 (E_RNA) where: Base-Base interactions energy: -430.366 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.006 local terms energy: -165.461996 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -570.629508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.833882 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.680 local terms energy: -150.157412 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -556.316278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.588492 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.194 local terms energy: -147.376905 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -535.917159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.917159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.415477 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -150.630 Base-Backbone interact. energy: 3.365 local terms energy: -143.077728 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -535.868956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.868956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.527163 (E_RNA) where: Base-Base interactions energy: -405.824 where: short stacking energy: -149.637 Base-Backbone interact. energy: -0.020 local terms energy: -130.683293 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -40.829 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -473.388848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.388848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.688668 (E_RNA) where: Base-Base interactions energy: -350.631 where: short stacking energy: -137.335 Base-Backbone interact. energy: -0.207 local terms energy: -127.851015 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -472.775978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.775978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.607072 (E_RNA) where: Base-Base interactions energy: -360.178 where: short stacking energy: -127.260 Base-Backbone interact. energy: -0.457 local terms energy: -115.423575 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -471.231504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.231504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.879092 (E_RNA) where: Base-Base interactions energy: -355.403 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.349 local terms energy: -117.127556 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -608.158003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332101 (E_RNA) where: Base-Base interactions energy: -443.400 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.002 local terms energy: -164.930221 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -50.292 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -602.658923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.658923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.257843 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.002 local terms energy: -165.707228 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.991 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: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -608.894015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.894015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041812 (E_RNA) where: Base-Base interactions energy: -444.802 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.002 local terms energy: -164.238021 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -570.314962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.603862 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.128 local terms energy: -155.799250 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -534.909947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.367964 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -143.653 Base-Backbone interact. energy: -0.187 local terms energy: -133.375581 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -539.601802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965393 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -151.426 Base-Backbone interact. energy: -0.231 local terms energy: -127.848760 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -40.576 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: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -528.893349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.893349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.436785 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -143.405 Base-Backbone interact. energy: -0.614 local terms energy: -139.405957 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -489.245292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.245292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.301883 (E_RNA) where: Base-Base interactions energy: -362.748 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.097 local terms energy: -128.456254 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -480.954040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.954040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.289482 (E_RNA) where: Base-Base interactions energy: -352.699 where: short stacking energy: -132.329 Base-Backbone interact. energy: -0.618 local terms energy: -132.972339 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 5.335 (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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -495.897769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.897769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.513367 (E_RNA) where: Base-Base interactions energy: -360.948 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.091 local terms energy: -141.474114 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -599.743509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.953221 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.001 local terms energy: -163.543333 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -48.032 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -596.491296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696602 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.124 local terms energy: -161.498062 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.272 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -570.802752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.962267 (E_RNA) where: Base-Base interactions energy: -424.055 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.726 local terms energy: -146.181169 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -44.527 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: 102 Temperature: 1.050000 Total energy: -591.182195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.182195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276507 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -174.484 Base-Backbone interact. energy: -0.000 local terms energy: -153.226142 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -51.951 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -554.469651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.469651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.672207 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -151.834 Base-Backbone interact. energy: -0.125 local terms energy: -147.654189 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -535.129448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.129448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.203996 (E_RNA) where: Base-Base interactions energy: -405.131 where: short stacking energy: -143.619 Base-Backbone interact. energy: -0.160 local terms energy: -129.913438 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -530.510131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.510131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.457395 (E_RNA) where: Base-Base interactions energy: -379.552 where: short stacking energy: -141.846 Base-Backbone interact. energy: 1.469 local terms energy: -154.375181 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -479.563285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.563285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.848711 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.385 local terms energy: -115.592422 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -502.267709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.267709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.332044 (E_RNA) where: Base-Base interactions energy: -384.637 where: short stacking energy: -145.034 Base-Backbone interact. energy: -0.103 local terms energy: -120.591831 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -470.583055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.583055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.200609 (E_RNA) where: Base-Base interactions energy: -359.737 where: short stacking energy: -128.889 Base-Backbone interact. energy: 2.889 local terms energy: -118.352320 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 4.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -613.371441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.371441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.763635 (E_RNA) where: Base-Base interactions energy: -449.336 where: short stacking energy: -176.748 Base-Backbone interact. energy: -0.001 local terms energy: -164.426235 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -599.948223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.948223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.056526 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.291 local terms energy: -164.515805 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -572.490852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.490852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687108 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.877 local terms energy: -153.124743 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -42.440 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -591.662591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.662591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841186 (E_RNA) where: Base-Base interactions energy: -438.715 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.002 local terms energy: -153.124313 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -554.101741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.101741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.609346 (E_RNA) where: Base-Base interactions energy: -412.819 where: short stacking energy: -156.169 Base-Backbone interact. energy: 0.308 local terms energy: -142.098294 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -43.108 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: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -533.438583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.438583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.256913 (E_RNA) where: Base-Base interactions energy: -399.571 where: short stacking energy: -143.200 Base-Backbone interact. energy: 0.131 local terms energy: -135.420045 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -523.070133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.070133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.802861 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -152.372 Base-Backbone interact. energy: -1.410 local terms energy: -128.252400 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -517.577481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.577481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.118509 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -140.988 Base-Backbone interact. energy: -0.095 local terms energy: -126.836133 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -40.889 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: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -495.007764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.007764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411033 (E_RNA) where: Base-Base interactions energy: -366.512 where: short stacking energy: -136.280 Base-Backbone interact. energy: -1.825 local terms energy: -131.074744 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -467.401959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.401959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.337343 (E_RNA) where: Base-Base interactions energy: -343.141 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.944 local terms energy: -127.252367 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -608.806211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.806211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.997888 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.280 local terms energy: -166.719763 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.710 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -597.382283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.607925 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -167.645 Base-Backbone interact. energy: -0.002 local terms energy: -159.673568 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.136 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: 104 Temperature: 1.000000 Total energy: -592.354723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.965534 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.000 local terms energy: -165.485038 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.065 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: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -565.912147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267875 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -155.450 Base-Backbone interact. energy: -1.078 local terms energy: -147.255872 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -45.538 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: 104 Temperature: 1.100000 Total energy: -553.175722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843243 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.613 local terms energy: -137.537332 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -42.880 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: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -523.690862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.690862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.194225 (E_RNA) where: Base-Base interactions energy: -394.526 where: short stacking energy: -146.382 Base-Backbone interact. energy: 2.624 local terms energy: -132.432839 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -511.533307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.533307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.502180 (E_RNA) where: Base-Base interactions energy: -383.027 where: short stacking energy: -143.889 Base-Backbone interact. energy: -0.143 local terms energy: -131.332400 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 2.969 (S_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: 104 Temperature: 1.250000 Total energy: -505.407164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.407164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.069316 (E_RNA) where: Base-Base interactions energy: -374.181 where: short stacking energy: -137.045 Base-Backbone interact. energy: -0.008 local terms energy: -132.879735 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -501.503108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.503108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.103849 (E_RNA) where: Base-Base interactions energy: -371.243 where: short stacking energy: -139.793 Base-Backbone interact. energy: 1.240 local terms energy: -133.101350 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 1.601 (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: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -466.486886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.486886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.326335 (E_RNA) where: Base-Base interactions energy: -346.498 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.312 local terms energy: -124.516451 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -605.823679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.823679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962309 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.706 local terms energy: -160.485823 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -604.343745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.343745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.549883 (E_RNA) where: Base-Base interactions energy: -444.178 where: short stacking energy: -175.273 Base-Backbone interact. energy: -0.003 local terms energy: -160.368804 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.648 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: 105 Temperature: 1.000000 Total energy: -584.334441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.334441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.792683 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.001 local terms energy: -149.443695 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -572.309655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.309655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.571602 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.484 local terms energy: -157.992448 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -46.986 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: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -586.355649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.355649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.681925 (E_RNA) where: Base-Base interactions energy: -430.799 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.006 local terms energy: -155.877355 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -49.041 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: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -535.499014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.802285 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -145.626 Base-Backbone interact. energy: 1.193 local terms energy: -143.797346 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -530.207176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.207176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.968293 (E_RNA) where: Base-Base interactions energy: -382.917 where: short stacking energy: -143.152 Base-Backbone interact. energy: 0.804 local terms energy: -148.854687 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -513.544408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.544408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.275665 (E_RNA) where: Base-Base interactions energy: -370.593 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.003 local terms energy: -143.679988 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -42.899 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: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -491.080078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.080078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.095070 (E_RNA) where: Base-Base interactions energy: -358.224 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.717 local terms energy: -139.153871 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. 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: -477.868264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.868264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.597008 (E_RNA) where: Base-Base interactions energy: -352.365 where: short stacking energy: -130.267 Base-Backbone interact. energy: 0.353 local terms energy: -126.584762 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -36.286 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: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -597.760244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807918 (E_RNA) where: Base-Base interactions energy: -448.228 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.161 local terms energy: -149.419548 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -607.148867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.148867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.538123 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.001 local terms energy: -164.520112 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -570.763935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.763935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918265 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.216 local terms energy: -147.484149 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -45.619 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: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -585.466615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.631482 (E_RNA) where: Base-Base interactions energy: -431.203 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.007 local terms energy: -154.421107 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -585.096020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.096020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.747590 (E_RNA) where: Base-Base interactions energy: -429.615 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.044 local terms energy: -156.088388 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -50.629 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: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -528.273308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.273308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.040593 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -142.402 Base-Backbone interact. energy: 2.553 local terms energy: -148.032335 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -511.745954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.745954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.342760 (E_RNA) where: Base-Base interactions energy: -386.742 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.337 local terms energy: -128.263673 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -505.407890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.407890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.073915 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -140.485 Base-Backbone interact. energy: -0.019 local terms energy: -144.562641 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -506.019951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.019951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.152187 (E_RNA) where: Base-Base interactions energy: -367.526 where: short stacking energy: -141.701 Base-Backbone interact. energy: 1.034 local terms energy: -141.660317 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 2.132 (S_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: 106 Temperature: 1.350000 Total energy: -502.880214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.880214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.588130 (E_RNA) where: Base-Base interactions energy: -373.075 where: short stacking energy: -143.326 Base-Backbone interact. energy: 1.095 local terms energy: -131.607885 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -38.650 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -607.349194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.349194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.422873 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.000 local terms energy: -168.096823 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -52.656 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -588.091670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.091670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108208 (E_RNA) where: Base-Base interactions energy: -424.952 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.139 local terms energy: -163.017150 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -44.903 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: 107 Temperature: 1.000000 Total energy: -597.381568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.608119 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.001 local terms energy: -158.682478 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -48.066 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: 107 Temperature: 1.050000 Total energy: -576.504685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.504685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809763 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.009 local terms energy: -145.793743 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -46.929 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -587.721033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.950649 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.280 local terms energy: -158.171942 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -48.439 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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -526.833780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.833780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.342080 (E_RNA) where: Base-Base interactions energy: -405.546 where: short stacking energy: -150.102 Base-Backbone interact. energy: 8.771 local terms energy: -130.567193 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -510.883348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.883348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.717956 (E_RNA) where: Base-Base interactions energy: -381.370 where: short stacking energy: -139.383 Base-Backbone interact. energy: 0.277 local terms energy: -130.625517 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -37.541 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: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -503.304629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.304629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.353138 (E_RNA) where: Base-Base interactions energy: -362.435 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.008 local terms energy: -145.910116 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -494.872287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.872287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.524665 (E_RNA) where: Base-Base interactions energy: -366.608 where: short stacking energy: -136.560 Base-Backbone interact. energy: 0.794 local terms energy: -131.220792 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -487.480027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.480027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.252234 (E_RNA) where: Base-Base interactions energy: -363.422 where: short stacking energy: -132.893 Base-Backbone interact. energy: -0.661 local terms energy: -127.169619 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -591.801696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.801696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.002581 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.801 local terms energy: -156.964004 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -46.800 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: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -601.744295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.744295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168708 (E_RNA) where: Base-Base interactions energy: -443.388 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.002 local terms energy: -158.778695 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -586.286772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.286772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.618107 (E_RNA) where: Base-Base interactions energy: -429.770 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.002 local terms energy: -156.846041 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.681 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -575.828350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.828350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403952 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.119 local terms energy: -150.789189 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -47.635 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -584.041334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.041334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185799 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.270 local terms energy: -146.225807 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -49.497 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -522.490175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.490175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.948369 (E_RNA) where: Base-Base interactions energy: -392.871 where: short stacking energy: -150.305 Base-Backbone interact. energy: -0.091 local terms energy: -129.986661 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -42.801 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: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -521.267009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.267009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.692109 (E_RNA) where: Base-Base interactions energy: -377.349 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.052 local terms energy: -147.290736 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -525.465519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.465519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322850 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -142.543 Base-Backbone interact. energy: 1.746 local terms energy: -147.070165 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -492.283376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.283376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.746302 (E_RNA) where: Base-Base interactions energy: -355.122 where: short stacking energy: -135.261 Base-Backbone interact. energy: -1.076 local terms energy: -139.548205 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -501.438963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.438963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.684089 (E_RNA) where: Base-Base interactions energy: -370.911 where: short stacking energy: -136.565 Base-Backbone interact. energy: -0.367 local terms energy: -133.405918 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -594.260064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.596658 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.264 local terms energy: -169.426060 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -604.686004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.827879 (E_RNA) where: Base-Base interactions energy: -450.123 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.001 local terms energy: -154.703285 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.142 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -585.192080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.192080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.480188 (E_RNA) where: Base-Base interactions energy: -440.075 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.285 local terms energy: -145.119715 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -50.315 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: 109 Temperature: 1.050000 Total energy: -600.886221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.886221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426713 (E_RNA) where: Base-Base interactions energy: -437.897 where: short stacking energy: -175.114 Base-Backbone interact. energy: -0.001 local terms energy: -163.528824 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -585.148888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.148888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.539309 (E_RNA) where: Base-Base interactions energy: -432.406 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.001 local terms energy: -154.318720 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -548.556236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.556236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.964867 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -143.315 Base-Backbone interact. energy: -0.145 local terms energy: -149.378629 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -521.921701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.921701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.558250 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.169 local terms energy: -131.272896 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -42.915 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: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -509.699947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.699947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.299676 (E_RNA) where: Base-Base interactions energy: -388.033 where: short stacking energy: -143.152 Base-Backbone interact. energy: 1.237 local terms energy: -123.503669 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -495.699903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.699903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.460544 (E_RNA) where: Base-Base interactions energy: -363.169 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.751 local terms energy: -132.540642 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -35.565 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: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -492.543817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.543817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.801976 (E_RNA) where: Base-Base interactions energy: -358.414 where: short stacking energy: -135.765 Base-Backbone interact. energy: -1.989 local terms energy: -134.399448 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -605.002198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.002198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.218865 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.008 local terms energy: -167.850992 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -48.290 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: 110 Temperature: 0.950000 Total energy: -588.156574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.156574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658205 (E_RNA) where: Base-Base interactions energy: -429.540 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.155 local terms energy: -158.963784 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -45.999 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: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -589.738763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.097331 (E_RNA) where: Base-Base interactions energy: -428.176 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.198 local terms energy: -161.723359 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.283 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -595.833021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.833021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.953983 (E_RNA) where: Base-Base interactions energy: -435.140 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.002 local terms energy: -161.306074 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -555.678120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.678120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220686 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -153.896 Base-Backbone interact. energy: -0.013 local terms energy: -143.168754 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -40.889 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: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -589.144006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.144006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233468 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.001 local terms energy: -157.004744 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -499.045928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.038170 (E_RNA) where: Base-Base interactions energy: -366.915 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.201 local terms energy: -132.921781 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -502.960270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.960270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.965110 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.313 local terms energy: -129.354143 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -505.499882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.499882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.857672 (E_RNA) where: Base-Base interactions energy: -365.815 where: short stacking energy: -129.486 Base-Backbone interact. energy: -0.859 local terms energy: -139.183785 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -476.990365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.990365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.216417 (E_RNA) where: Base-Base interactions energy: -358.980 where: short stacking energy: -130.496 Base-Backbone interact. energy: -0.068 local terms energy: -124.168741 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -604.817698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.817698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.058444 (E_RNA) where: Base-Base interactions energy: -437.350 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.006 local terms energy: -167.702844 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -585.005961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.005961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166708 (E_RNA) where: Base-Base interactions energy: -427.371 where: short stacking energy: -158.731 Base-Backbone interact. energy: -1.113 local terms energy: -156.682878 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -593.230002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.230002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395510 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.001 local terms energy: -158.642749 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -600.842579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.842579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.960542 (E_RNA) where: Base-Base interactions energy: -442.475 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.148 local terms energy: -158.336798 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -52.583 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: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -549.400512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.400512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.905517 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.048 local terms energy: -141.203165 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -571.320306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.320306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.438969 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.002 local terms energy: -147.799172 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -498.991149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.991149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.869666 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -139.574 Base-Backbone interact. energy: -0.512 local terms energy: -130.621837 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -505.577423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.577423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.881151 (E_RNA) where: Base-Base interactions energy: -378.926 where: short stacking energy: -138.363 Base-Backbone interact. energy: -0.017 local terms energy: -132.937934 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -497.187624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.187624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.738480 (E_RNA) where: Base-Base interactions energy: -368.249 where: short stacking energy: -139.087 Base-Backbone interact. energy: 0.206 local terms energy: -129.695395 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -35.452 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: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -467.707311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.707311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.671945 (E_RNA) where: Base-Base interactions energy: -348.260 where: short stacking energy: -126.990 Base-Backbone interact. energy: 0.327 local terms energy: -123.738488 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 3.965 (S_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: -611.433106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.433106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536298 (E_RNA) where: Base-Base interactions energy: -443.520 where: short stacking energy: -172.649 Base-Backbone interact. energy: -0.022 local terms energy: -167.994434 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -587.328868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.328868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.731975 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.575 local terms energy: -162.218574 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -603.519326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.519326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.692319 (E_RNA) where: Base-Base interactions energy: -443.560 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.003 local terms energy: -160.566616 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -592.841688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022641 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.006 local terms energy: -152.313076 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -571.651136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.651136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.955372 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.001 local terms energy: -148.073313 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -541.528093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.528093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629240 (E_RNA) where: Base-Base interactions energy: -408.896 where: short stacking energy: -153.367 Base-Backbone interact. energy: -0.045 local terms energy: -132.688232 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -511.115811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.115811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.776582 (E_RNA) where: Base-Base interactions energy: -381.713 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.102 local terms energy: -134.961956 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -39.298 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -498.264082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.264082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.493229 (E_RNA) where: Base-Base interactions energy: -369.997 where: short stacking energy: -139.550 Base-Backbone interact. energy: 0.904 local terms energy: -130.401005 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -499.085554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.085554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.741568 (E_RNA) where: Base-Base interactions energy: -376.770 where: short stacking energy: -139.068 Base-Backbone interact. energy: 0.598 local terms energy: -123.568717 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -39.379 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: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -461.351219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.351219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.915126 (E_RNA) where: Base-Base interactions energy: -354.606 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.473 local terms energy: -108.836229 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -603.891244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.891244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.186701 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -172.354 Base-Backbone interact. energy: -0.001 local terms energy: -166.043186 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.885 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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -590.221124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.221124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276975 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.464 local terms energy: -152.339876 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -598.503542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.503542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897258 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -179.266 Base-Backbone interact. energy: -0.075 local terms energy: -152.439149 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -582.762021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.939525 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.070 local terms energy: -150.814008 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -48.164 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: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -582.213199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.213199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.645371 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.000 local terms energy: -149.820035 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -544.388101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.388101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.804187 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -153.353 Base-Backbone interact. energy: 1.971 local terms energy: -136.438295 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -499.853568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.853568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.839195 (E_RNA) where: Base-Base interactions energy: -376.858 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.263 local terms energy: -129.717598 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 6.986 (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: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -496.664508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.664508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.426340 (E_RNA) where: Base-Base interactions energy: -367.897 where: short stacking energy: -129.526 Base-Backbone interact. energy: -1.332 local terms energy: -128.313819 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -487.532678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.532678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.480028 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -129.027 Base-Backbone interact. energy: -0.403 local terms energy: -124.565422 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -483.053793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.053793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.456054 (E_RNA) where: Base-Base interactions energy: -356.692 where: short stacking energy: -131.728 Base-Backbone interact. energy: 1.106 local terms energy: -127.869187 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -34.911 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -599.134839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.134839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266877 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.671 local terms energy: -164.213439 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.069 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -601.128911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.128911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.307081 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -176.881 Base-Backbone interact. energy: -0.002 local terms energy: -157.545800 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -600.936865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.936865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.195515 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -166.239 Base-Backbone interact. energy: -0.001 local terms energy: -169.755339 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -578.714958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904463 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.001 local terms energy: -153.132875 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -554.673379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.673379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332493 (E_RNA) where: Base-Base interactions energy: -406.309 where: short stacking energy: -151.901 Base-Backbone interact. energy: 2.587 local terms energy: -151.691360 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -581.473127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.473127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914337 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -170.221 Base-Backbone interact. energy: -0.122 local terms energy: -152.853295 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -492.183667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.275848 (E_RNA) where: Base-Base interactions energy: -365.150 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.018 local terms energy: -130.107825 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -41.041 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -509.314878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.314878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.305347 (E_RNA) where: Base-Base interactions energy: -375.290 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.835 local terms energy: -134.196815 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -485.505692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.505692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.012542 (E_RNA) where: Base-Base interactions energy: -363.723 where: short stacking energy: -139.117 Base-Backbone interact. energy: 5.971 local terms energy: -130.260912 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 2.507 (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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -487.341157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.341157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.070670 (E_RNA) where: Base-Base interactions energy: -367.677 where: short stacking energy: -133.861 Base-Backbone interact. energy: -1.132 local terms energy: -119.261865 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -598.453698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.453698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609881 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -164.938 Base-Backbone interact. energy: 0.228 local terms energy: -164.701409 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -600.733641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.733641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065856 (E_RNA) where: Base-Base interactions energy: -445.016 where: short stacking energy: -169.700 Base-Backbone interact. energy: -0.001 local terms energy: -156.048888 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -604.470167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.470167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.555857 (E_RNA) where: Base-Base interactions energy: -447.204 where: short stacking energy: -173.910 Base-Backbone interact. energy: -0.001 local terms energy: -157.350769 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -563.010324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682488 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -154.484 Base-Backbone interact. energy: 0.606 local terms energy: -157.508212 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -42.077 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -582.868696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.868696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.052534 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -167.951 Base-Backbone interact. energy: 0.779 local terms energy: -155.098503 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -582.989328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308805 (E_RNA) where: Base-Base interactions energy: -435.441 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.293 local terms energy: -147.574834 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -498.326509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.326509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.268320 (E_RNA) where: Base-Base interactions energy: -374.715 where: short stacking energy: -142.761 Base-Backbone interact. energy: 2.468 local terms energy: -127.021254 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -504.099449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.099449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.458203 (E_RNA) where: Base-Base interactions energy: -378.889 where: short stacking energy: -131.096 Base-Backbone interact. energy: 0.905 local terms energy: -127.474551 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -483.324693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.324693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.098584 (E_RNA) where: Base-Base interactions energy: -366.641 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.259 local terms energy: -122.198828 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 5.774 (S_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: 115 Temperature: 1.350000 Total energy: -478.064799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.064799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.853122 (E_RNA) where: Base-Base interactions energy: -357.012 where: short stacking energy: -130.098 Base-Backbone interact. energy: -0.240 local terms energy: -122.600492 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -609.628315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.997278 (E_RNA) where: Base-Base interactions energy: -447.922 where: short stacking energy: -174.022 Base-Backbone interact. energy: -0.005 local terms energy: -162.070363 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -586.709590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.709590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.983280 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.545 local terms energy: -150.295063 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -598.757302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.757302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910807 (E_RNA) where: Base-Base interactions energy: -437.019 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.001 local terms energy: -161.890300 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.426 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: 116 Temperature: 1.050000 Total energy: -550.698284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.202415 (E_RNA) where: Base-Base interactions energy: -409.379 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.124 local terms energy: -141.699772 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -588.367623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.367623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.588550 (E_RNA) where: Base-Base interactions energy: -421.956 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.002 local terms energy: -166.631233 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -569.493914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.493914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680149 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -162.403 Base-Backbone interact. energy: 0.149 local terms energy: -140.863388 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -529.451770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.451770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.791123 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -148.978 Base-Backbone interact. energy: 3.348 local terms energy: -140.301661 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -497.126873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.126873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.597923 (E_RNA) where: Base-Base interactions energy: -379.363 where: short stacking energy: -137.845 Base-Backbone interact. energy: -0.028 local terms energy: -121.207868 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -507.721977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.721977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.521037 (E_RNA) where: Base-Base interactions energy: -376.763 where: short stacking energy: -140.334 Base-Backbone interact. energy: 0.893 local terms energy: -132.672251 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -501.025898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.025898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.189388 (E_RNA) where: Base-Base interactions energy: -371.013 where: short stacking energy: -134.599 Base-Backbone interact. energy: 1.823 local terms energy: -134.999154 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -611.113689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.113689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.401240 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.001 local terms energy: -169.774169 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -605.069044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.069044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.198672 (E_RNA) where: Base-Base interactions energy: -441.494 where: short stacking energy: -170.328 Base-Backbone interact. energy: -0.000 local terms energy: -163.704620 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -50.013 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: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -580.517115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.590598 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.354 local terms energy: -154.926542 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -44.001 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: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -586.274116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.274116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.616274 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.005 local terms energy: -147.830221 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -544.335788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.335788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.907610 (E_RNA) where: Base-Base interactions energy: -404.531 where: short stacking energy: -151.560 Base-Backbone interact. energy: -0.799 local terms energy: -139.576774 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -569.993022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107431 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.738 local terms energy: -149.100309 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -529.630520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.630520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929758 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -141.454 Base-Backbone interact. energy: 5.191 local terms energy: -142.583008 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -493.145955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.145955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.989524 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.058 local terms energy: -128.012737 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -501.579426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.579426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.063080 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.694 local terms energy: -130.402194 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -485.394707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.394707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.025085 (E_RNA) where: Base-Base interactions energy: -358.894 where: short stacking energy: -132.394 Base-Backbone interact. energy: 0.175 local terms energy: -130.306291 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -607.929177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.929177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541189 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.002 local terms energy: -173.234423 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -51.291 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: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -599.024265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.024265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259546 (E_RNA) where: Base-Base interactions energy: -446.193 where: short stacking energy: -175.340 Base-Backbone interact. energy: -0.001 local terms energy: -153.065420 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -598.131282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.131282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401817 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.366 local terms energy: -160.785180 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -575.469090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.469090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502263 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.721 local terms energy: -152.400272 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -575.966077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.966077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.250244 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.006 local terms energy: -146.328959 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -537.842437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.842437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466785 (E_RNA) where: Base-Base interactions energy: -398.203 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.095 local terms energy: -141.682680 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -500.698431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.698431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.399238 (E_RNA) where: Base-Base interactions energy: -384.197 where: short stacking energy: -136.726 Base-Backbone interact. energy: -0.024 local terms energy: -118.178512 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -500.189818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.189818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.770102 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -136.795 Base-Backbone interact. energy: -1.300 local terms energy: -137.981641 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -41.737 Dist. restrs. and SS energy: 9.580 (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: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -501.656670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.656670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.408938 (E_RNA) where: Base-Base interactions energy: -385.417 where: short stacking energy: -144.362 Base-Backbone interact. energy: -1.328 local terms energy: -115.664317 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -36.022 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: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -467.176059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.176059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.769274 (E_RNA) where: Base-Base interactions energy: -357.836 where: short stacking energy: -132.215 Base-Backbone interact. energy: 0.589 local terms energy: -111.522231 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -609.357815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.622577 (E_RNA) where: Base-Base interactions energy: -439.147 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.001 local terms energy: -170.474962 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -49.757 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: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -599.193374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.193374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.400706 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.046 local terms energy: -157.494230 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.028 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: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -596.764769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.764769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.924208 (E_RNA) where: Base-Base interactions energy: -432.697 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.001 local terms energy: -164.225746 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -48.510 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: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -576.193485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.991363 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.266 local terms energy: -144.975829 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -44.394 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -580.465520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.803363 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.004 local terms energy: -147.327890 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -538.394341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.394341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587305 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -151.669 Base-Backbone interact. energy: 1.208 local terms energy: -139.296725 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -497.796429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.796429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.519974 (E_RNA) where: Base-Base interactions energy: -372.204 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.055 local terms energy: -126.260720 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -526.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.419137 (E_RNA) where: Base-Base interactions energy: -395.818 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.230 local terms energy: -131.371199 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -529.938987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.938987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.537801 (E_RNA) where: Base-Base interactions energy: -390.181 where: short stacking energy: -141.122 Base-Backbone interact. energy: 2.410 local terms energy: -142.766981 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -490.478599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.478599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.080130 (E_RNA) where: Base-Base interactions energy: -370.125 where: short stacking energy: -137.605 Base-Backbone interact. energy: 2.394 local terms energy: -123.349351 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -36.861 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: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -605.421749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.421749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693949 (E_RNA) where: Base-Base interactions energy: -443.385 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.002 local terms energy: -162.307586 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -51.254 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: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -596.443857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.527412 (E_RNA) where: Base-Base interactions energy: -446.425 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.010 local terms energy: -150.092620 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -585.898798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.898798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.079781 (E_RNA) where: Base-Base interactions energy: -421.742 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.832 local terms energy: -163.505812 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -47.903 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: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -582.216340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.216340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.407174 (E_RNA) where: Base-Base interactions energy: -426.050 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.009 local terms energy: -156.348035 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -575.536143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.715908 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -160.496 Base-Backbone interact. energy: -0.002 local terms energy: -157.928023 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -539.606600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.606600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.760007 (E_RNA) where: Base-Base interactions energy: -406.348 where: short stacking energy: -153.096 Base-Backbone interact. energy: 0.325 local terms energy: -134.528456 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -515.550654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.550654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.431446 (E_RNA) where: Base-Base interactions energy: -387.828 where: short stacking energy: -140.721 Base-Backbone interact. energy: -0.551 local terms energy: -128.052492 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -39.161 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: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -499.310366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.310366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.149182 (E_RNA) where: Base-Base interactions energy: -370.140 where: short stacking energy: -133.123 Base-Backbone interact. energy: -0.002 local terms energy: -131.006982 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -497.644616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.644616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.579691 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -140.262 Base-Backbone interact. energy: -0.266 local terms energy: -118.883192 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -502.733644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.733644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.813588 (E_RNA) where: Base-Base interactions energy: -376.243 where: short stacking energy: -145.239 Base-Backbone interact. energy: 3.101 local terms energy: -130.671830 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -612.013301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.013301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.160681 (E_RNA) where: Base-Base interactions energy: -443.913 where: short stacking energy: -174.214 Base-Backbone interact. energy: -0.000 local terms energy: -168.247176 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -598.412982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.412982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556706 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.014 local terms energy: -162.320452 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.255 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -579.265749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.265749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369364 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.362 local terms energy: -152.780013 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -45.622 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: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -595.288451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.288451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405348 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -167.294 Base-Backbone interact. energy: -0.158 local terms energy: -155.276484 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -50.432 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: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -570.202463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556662 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.029 local terms energy: -141.842713 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -533.550060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.550060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.081331 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.061 local terms energy: -134.276648 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -519.725424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.725424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.154939 (E_RNA) where: Base-Base interactions energy: -375.488 where: short stacking energy: -142.609 Base-Backbone interact. energy: -0.558 local terms energy: -144.108221 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -498.411070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.411070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.166272 (E_RNA) where: Base-Base interactions energy: -372.921 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.022 local terms energy: -129.223542 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -502.533643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.533643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.165673 (E_RNA) where: Base-Base interactions energy: -380.869 where: short stacking energy: -138.797 Base-Backbone interact. energy: 1.499 local terms energy: -123.795257 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -41.321 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -493.184831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.828043 (E_RNA) where: Base-Base interactions energy: -366.766 where: short stacking energy: -128.584 Base-Backbone interact. energy: -1.241 local terms energy: -128.821426 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -611.322795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.322795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.470227 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.001 local terms energy: -170.736054 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -603.994456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.440145 (E_RNA) where: Base-Base interactions energy: -438.634 where: short stacking energy: -171.604 Base-Backbone interact. energy: -0.242 local terms energy: -165.564903 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -593.112757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.817591 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.005 local terms energy: -163.454119 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -568.646195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.646195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.631363 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.940 local terms energy: -156.766003 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -584.658987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.658987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.261703 (E_RNA) where: Base-Base interactions energy: -431.766 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.008 local terms energy: -153.702721 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -538.663484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.339596 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -156.354 Base-Backbone interact. energy: 1.441 local terms energy: -132.510363 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -515.916628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.916628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.480286 (E_RNA) where: Base-Base interactions energy: -387.458 where: short stacking energy: -146.956 Base-Backbone interact. energy: 1.322 local terms energy: -131.343965 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -504.941660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.941660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.558371 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.022 local terms energy: -133.256342 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -516.258320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.258320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.709996 (E_RNA) where: Base-Base interactions energy: -365.361 where: short stacking energy: -134.711 Base-Backbone interact. energy: -0.772 local terms energy: -150.577085 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -493.797271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.797271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.629857 (E_RNA) where: Base-Base interactions energy: -361.921 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.517 local terms energy: -132.192218 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -36.954 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: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -613.692827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.692827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.982738 (E_RNA) where: Base-Base interactions energy: -442.691 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.076 local terms energy: -171.215471 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -53.338 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -596.913198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.497144 (E_RNA) where: Base-Base interactions energy: -436.281 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.042 local terms energy: -161.173701 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -51.973 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: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -601.074164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.074164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.563415 (E_RNA) where: Base-Base interactions energy: -447.145 where: short stacking energy: -176.243 Base-Backbone interact. energy: -0.003 local terms energy: -154.414905 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -574.018157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.191279 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.674 local terms energy: -145.747078 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -43.845 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: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -578.630318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.630318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.140486 (E_RNA) where: Base-Base interactions energy: -429.757 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.165 local terms energy: -149.520072 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -536.967486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.967486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.598900 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -154.030 Base-Backbone interact. energy: 0.239 local terms energy: -138.781338 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -506.279538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.279538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.146474 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -139.443 Base-Backbone interact. energy: 1.371 local terms energy: -124.930617 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -37.022 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: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -489.603875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.603875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.047918 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.265 local terms energy: -126.299250 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -489.255307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.255307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.729292 (E_RNA) where: Base-Base interactions energy: -359.041 where: short stacking energy: -139.219 Base-Backbone interact. energy: -0.072 local terms energy: -132.615909 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -476.900649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.900649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.546657 (E_RNA) where: Base-Base interactions energy: -362.352 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.418 local terms energy: -116.777578 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -38.586 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: 124 Temperature: 0.900000 Total energy: -604.564013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.564013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836254 (E_RNA) where: Base-Base interactions energy: -441.158 where: short stacking energy: -166.443 Base-Backbone interact. energy: 0.168 local terms energy: -163.846270 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.087 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -607.909788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.909788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.123056 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -174.880 Base-Backbone interact. energy: -0.123 local terms energy: -168.101657 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -592.788450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.935240 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.001 local terms energy: -153.906145 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -567.180835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.180835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.458438 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.590 local terms energy: -150.962947 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -44.305 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: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -536.962138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.962138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653531 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.290 local terms energy: -136.448457 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -579.441900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.441900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.602867 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -160.272526 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -522.582526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.582526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.163875 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.265 local terms energy: -134.859175 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -38.789 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: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -505.850987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.850987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.081772 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -134.866 Base-Backbone interact. energy: 3.239 local terms energy: -132.453845 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -494.380384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.380384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.311888 (E_RNA) where: Base-Base interactions energy: -370.655 where: short stacking energy: -136.696 Base-Backbone interact. energy: 6.059 local terms energy: -132.716590 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -470.766458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.766458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.559104 (E_RNA) where: Base-Base interactions energy: -347.765 where: short stacking energy: -135.417 Base-Backbone interact. energy: 1.136 local terms energy: -126.930268 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -609.924038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.924038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.232826 (E_RNA) where: Base-Base interactions energy: -448.130 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.000 local terms energy: -162.102046 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -49.241 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -603.477883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.685187 (E_RNA) where: Base-Base interactions energy: -441.841 where: short stacking energy: -171.878 Base-Backbone interact. energy: -0.042 local terms energy: -161.801421 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -47.635 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: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -598.721105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.721105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.773096 (E_RNA) where: Base-Base interactions energy: -440.873 where: short stacking energy: -174.178 Base-Backbone interact. energy: -0.166 local terms energy: -157.733568 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -566.670919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.115465 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.958 local terms energy: -153.479834 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -44.920 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: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -536.801051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.801051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.241723 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -144.957 Base-Backbone interact. energy: -0.121 local terms energy: -146.265997 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -577.861210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.861210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890197 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.001 local terms energy: -146.298516 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.753 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: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -521.073696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.073696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.532276 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -140.561 Base-Backbone interact. energy: 1.382 local terms energy: -146.190910 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -498.565534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.565534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.530108 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -136.361 Base-Backbone interact. energy: -0.723 local terms energy: -115.000436 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -42.340 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -487.085028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.085028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.060657 (E_RNA) where: Base-Base interactions energy: -365.635 where: short stacking energy: -135.549 Base-Backbone interact. energy: -0.423 local terms energy: -122.002780 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -461.182248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.182248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.636979 (E_RNA) where: Base-Base interactions energy: -347.355 where: short stacking energy: -127.112 Base-Backbone interact. energy: -0.023 local terms energy: -117.259323 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 3.455 (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: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -605.852827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.852827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.196129 (E_RNA) where: Base-Base interactions energy: -434.980 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.002 local terms energy: -171.214094 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -600.600665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880934 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.005 local terms energy: -166.395510 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -576.294353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.294353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.902491 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -158.333 Base-Backbone interact. energy: 0.456 local terms energy: -163.740609 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -595.975256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.975256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167858 (E_RNA) where: Base-Base interactions energy: -437.017 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.008 local terms energy: -159.142875 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -579.542799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986073 (E_RNA) where: Base-Base interactions energy: -425.812 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.004 local terms energy: -154.185913 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -534.292492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.292492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.218781 (E_RNA) where: Base-Base interactions energy: -401.946 where: short stacking energy: -154.628 Base-Backbone interact. energy: 3.149 local terms energy: -136.422389 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -41.223 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -514.151194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.151194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.400546 (E_RNA) where: Base-Base interactions energy: -386.679 where: short stacking energy: -146.836 Base-Backbone interact. energy: 1.635 local terms energy: -132.357197 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -526.646965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.646965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.343492 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -141.772 Base-Backbone interact. energy: -0.593 local terms energy: -130.318710 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -40.760 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: 126 Temperature: 1.300000 Total energy: -466.578072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.578072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.608499 (E_RNA) where: Base-Base interactions energy: -354.255 where: short stacking energy: -137.001 Base-Backbone interact. energy: 1.037 local terms energy: -119.390884 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -467.989888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.989888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.667534 (E_RNA) where: Base-Base interactions energy: -341.879 where: short stacking energy: -124.727 Base-Backbone interact. energy: -0.172 local terms energy: -129.617158 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -612.523291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.693897 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -175.848 Base-Backbone interact. energy: -0.132 local terms energy: -167.341184 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -49.004 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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -606.029836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.029836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.496527 (E_RNA) where: Base-Base interactions energy: -440.444 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.002 local terms energy: -166.051283 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -580.269017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.269017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.469324 (E_RNA) where: Base-Base interactions energy: -427.598 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.401 local terms energy: -152.469849 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.579 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: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -594.058923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.058923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.531935 (E_RNA) where: Base-Base interactions energy: -436.633 where: short stacking energy: -168.742 Base-Backbone interact. energy: 1.905 local terms energy: -159.803462 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -580.398454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745656 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.124 local terms energy: -154.805997 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -528.591640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.591640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.319798 (E_RNA) where: Base-Base interactions energy: -395.580 where: short stacking energy: -142.417 Base-Backbone interact. energy: -0.828 local terms energy: -132.912077 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -38.515 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -529.814779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.814779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953133 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -147.579 Base-Backbone interact. energy: 1.656 local terms energy: -131.788569 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -516.012369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.012369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.870927 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -150.582 Base-Backbone interact. energy: 1.314 local terms energy: -124.870634 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -486.743435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.743435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.995019 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -139.386 Base-Backbone interact. energy: 1.635 local terms energy: -106.024936 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -37.682 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: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -480.843745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.843745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.063612 (E_RNA) where: Base-Base interactions energy: -369.956 where: short stacking energy: -133.251 Base-Backbone interact. energy: 3.918 local terms energy: -117.025416 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -610.565291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.565291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.603193 (E_RNA) where: Base-Base interactions energy: -446.331 where: short stacking energy: -167.606 Base-Backbone interact. energy: 0.826 local terms energy: -165.097975 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -604.459009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.459009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.637771 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -172.057 Base-Backbone interact. energy: -0.074 local terms energy: -163.800815 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -595.847604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.113730 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.020 local terms energy: -155.065385 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -573.477063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.477063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.758055 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.408 local terms energy: -149.724380 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -42.033 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: 128 Temperature: 1.100000 Total energy: -577.817984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.817984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.388186 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.025 local terms energy: -155.871536 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -51.607 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: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -532.716078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.716078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.062609 (E_RNA) where: Base-Base interactions energy: -382.286 where: short stacking energy: -140.268 Base-Backbone interact. energy: -1.119 local terms energy: -149.657575 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -542.243267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.243267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.465075 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.035 local terms energy: -142.685040 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -513.949359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.949359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.797278 (E_RNA) where: Base-Base interactions energy: -375.097 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.293 local terms energy: -139.406615 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -491.337104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.337104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.702110 (E_RNA) where: Base-Base interactions energy: -360.098 where: short stacking energy: -129.181 Base-Backbone interact. energy: 0.131 local terms energy: -132.734747 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -469.499390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.499390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.576832 (E_RNA) where: Base-Base interactions energy: -347.862 where: short stacking energy: -124.409 Base-Backbone interact. energy: 2.760 local terms energy: -126.474704 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -617.684191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.684191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.778121 (E_RNA) where: Base-Base interactions energy: -445.111 where: short stacking energy: -170.023 Base-Backbone interact. energy: -0.008 local terms energy: -172.658358 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -52.945 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -597.417908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.852987 (E_RNA) where: Base-Base interactions energy: -446.678 where: short stacking energy: -173.099 Base-Backbone interact. energy: -0.014 local terms energy: -151.161319 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -50.573 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: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -596.231591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.231591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.241023 (E_RNA) where: Base-Base interactions energy: -442.476 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.009 local terms energy: -153.755935 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -50.777 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -595.924817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.924817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095045 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.015 local terms energy: -169.611686 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -561.952490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.952490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.168049 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.782 local terms energy: -145.584099 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -541.597951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.951091 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.115 local terms energy: -145.650341 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -525.964459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.964459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.699438 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.506 local terms energy: -130.891474 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -41.686 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -519.056877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.056877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.014224 (E_RNA) where: Base-Base interactions energy: -376.402 where: short stacking energy: -139.588 Base-Backbone interact. energy: 1.975 local terms energy: -145.587024 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -473.404045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.404045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.375487 (E_RNA) where: Base-Base interactions energy: -357.338 where: short stacking energy: -131.224 Base-Backbone interact. energy: -0.025 local terms energy: -118.012592 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -497.265973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.265973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.576541 (E_RNA) where: Base-Base interactions energy: -372.641 where: short stacking energy: -135.917 Base-Backbone interact. energy: 0.554 local terms energy: -127.490060 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -612.934202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.934202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.060687 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.001 local terms energy: -165.302844 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -49.716 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: 130 Temperature: 0.950000 Total energy: -612.765713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.765713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.064993 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.002 local terms energy: -170.935787 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -594.218555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.218555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.563803 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -177.243 Base-Backbone interact. energy: -0.008 local terms energy: -151.859332 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -49.961 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -584.327598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.440392 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.006 local terms energy: -155.712006 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -49.930 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: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -562.837729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083229 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.260 local terms energy: -153.375600 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -44.379 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -540.945213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.945213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.398149 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.079 local terms energy: -142.914211 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -523.465202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.465202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.264955 (E_RNA) where: Base-Base interactions energy: -383.864 where: short stacking energy: -142.406 Base-Backbone interact. energy: -0.422 local terms energy: -139.979649 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -518.701410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.701410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.635359 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.226 local terms energy: -133.088880 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.934 (S_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: 130 Temperature: 1.300000 Total energy: -507.332860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.332860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.361145 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -134.196 Base-Backbone interact. energy: 1.152 local terms energy: -136.825615 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -492.734228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.734228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.495037 (E_RNA) where: Base-Base interactions energy: -366.228 where: short stacking energy: -132.855 Base-Backbone interact. energy: 2.239 local terms energy: -130.506620 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.366623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.366623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.661892 (E_RNA) where: Base-Base interactions energy: -449.783 where: short stacking energy: -180.561 Base-Backbone interact. energy: -0.001 local terms energy: -159.877300 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.274 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -598.900673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.976427 (E_RNA) where: Base-Base interactions energy: -439.191 where: short stacking energy: -170.144 Base-Backbone interact. energy: -0.244 local terms energy: -159.541797 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -589.860795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.860795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490441 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.001 local terms energy: -166.306498 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -46.571 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -589.816791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.816791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.323180 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -168.754 Base-Backbone interact. energy: -0.005 local terms energy: -149.809120 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -47.818 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: 131 Temperature: 1.100000 Total energy: -573.827660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.827660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389827 (E_RNA) where: Base-Base interactions energy: -422.065 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.234 local terms energy: -152.091705 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -540.725126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.725126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.528170 (E_RNA) where: Base-Base interactions energy: -391.241 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.017 local terms energy: -150.269855 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -42.666 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: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -525.035113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.035113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.909476 (E_RNA) where: Base-Base interactions energy: -392.784 where: short stacking energy: -146.719 Base-Backbone interact. energy: 0.529 local terms energy: -133.655245 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -43.358 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: 131 Temperature: 1.250000 Total energy: -512.386748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.386748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.486993 (E_RNA) where: Base-Base interactions energy: -373.102 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.700 local terms energy: -141.684775 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -494.653644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.653644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.607313 (E_RNA) where: Base-Base interactions energy: -372.987 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.129 local terms energy: -122.491699 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -506.209712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.209712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.500251 (E_RNA) where: Base-Base interactions energy: -377.491 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.052 local terms energy: -128.957177 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -605.708538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.708538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.151364 (E_RNA) where: Base-Base interactions energy: -441.573 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.000 local terms energy: -164.578108 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -604.657308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.657308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.850676 (E_RNA) where: Base-Base interactions energy: -444.162 where: short stacking energy: -172.607 Base-Backbone interact. energy: -0.123 local terms energy: -160.564928 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -49.602 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: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -610.239228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.239228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.462626 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.164 local terms energy: -167.140901 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -580.485261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.485261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.705449 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.001 local terms energy: -153.873055 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -547.624077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.661819 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -150.341 Base-Backbone interact. energy: 0.158 local terms energy: -147.250064 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -556.666894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.666894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135229 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.479 local terms energy: -154.571239 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -43.586 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -520.735713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.735713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.118314 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -148.755 Base-Backbone interact. energy: -0.448 local terms energy: -135.733067 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -518.608083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.608083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.756564 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -147.877 Base-Backbone interact. energy: 1.514 local terms energy: -136.898676 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -527.368718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.368718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.566306 (E_RNA) where: Base-Base interactions energy: -393.598 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.628 local terms energy: -133.340635 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -40.401 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: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -488.529054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.529054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.008955 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -132.108 Base-Backbone interact. energy: -0.031 local terms energy: -131.536982 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -607.943134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.116383 (E_RNA) where: Base-Base interactions energy: -447.780 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.000 local terms energy: -160.336134 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -602.094737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.094737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.527749 (E_RNA) where: Base-Base interactions energy: -430.697 where: short stacking energy: -169.089 Base-Backbone interact. energy: -0.000 local terms energy: -171.830562 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -598.601072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.066624 (E_RNA) where: Base-Base interactions energy: -445.726 where: short stacking energy: -175.920 Base-Backbone interact. energy: -0.004 local terms energy: -153.335881 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -550.577362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.961505 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.129 local terms energy: -143.092029 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -40.408 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: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -577.660802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.660802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295658 (E_RNA) where: Base-Base interactions energy: -426.816 where: short stacking energy: -166.852 Base-Backbone interact. energy: -0.002 local terms energy: -151.477242 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -527.903181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.903181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.700229 (E_RNA) where: Base-Base interactions energy: -391.159 where: short stacking energy: -148.012 Base-Backbone interact. energy: -1.329 local terms energy: -136.212249 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -546.195698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.195698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441692 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -151.407 Base-Backbone interact. energy: -0.252 local terms energy: -134.166807 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -523.353591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.353591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.902362 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -152.165 Base-Backbone interact. energy: 4.840 local terms energy: -134.599706 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -514.695675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.695675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.206257 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -138.710 Base-Backbone interact. energy: 3.068 local terms energy: -136.950037 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -38.073 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -486.119216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.119216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.611313 (E_RNA) where: Base-Base interactions energy: -359.847 where: short stacking energy: -134.502 Base-Backbone interact. energy: -0.726 local terms energy: -130.038584 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 4.492 (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: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -606.487014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.584133 (E_RNA) where: Base-Base interactions energy: -443.722 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.005 local terms energy: -162.857204 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -610.219124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.219124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.308683 (E_RNA) where: Base-Base interactions energy: -443.389 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.041 local terms energy: -166.878591 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -594.845454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.845454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.052405 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.001 local terms energy: -164.411396 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -552.844398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.844398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.229743 (E_RNA) where: Base-Base interactions energy: -421.736 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.135 local terms energy: -131.358388 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -583.759786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.759786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.018177 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.005 local terms energy: -156.860394 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -523.684984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.684984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.349057 (E_RNA) where: Base-Base interactions energy: -395.228 where: short stacking energy: -145.316 Base-Backbone interact. energy: -1.044 local terms energy: -128.077108 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -561.704621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.704621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.938565 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.218 local terms energy: -149.075583 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -519.088763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.088763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.559477 (E_RNA) where: Base-Base interactions energy: -375.224 where: short stacking energy: -138.383 Base-Backbone interact. energy: 0.119 local terms energy: -144.455201 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -496.900763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.900763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.497502 (E_RNA) where: Base-Base interactions energy: -367.218 where: short stacking energy: -133.511 Base-Backbone interact. energy: -0.784 local terms energy: -129.495262 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -485.694142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.694142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.479977 (E_RNA) where: Base-Base interactions energy: -357.387 where: short stacking energy: -128.547 Base-Backbone interact. energy: 1.651 local terms energy: -130.743603 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -612.394092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.394092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.540948 (E_RNA) where: Base-Base interactions energy: -446.488 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.001 local terms energy: -166.051472 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -600.329244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.329244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.644238 (E_RNA) where: Base-Base interactions energy: -436.691 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.002 local terms energy: -163.951440 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -596.531296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.531296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750870 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -171.744 Base-Backbone interact. energy: -0.001 local terms energy: -159.761021 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.077 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: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -583.323560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.323560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591967 (E_RNA) where: Base-Base interactions energy: -433.133 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.001 local terms energy: -150.457809 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -47.442 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: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -556.749967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.323170 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.033 local terms energy: -151.259195 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -41.278 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: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -525.608556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.608556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.756890 (E_RNA) where: Base-Base interactions energy: -386.385 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.248 local terms energy: -140.124310 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -542.872152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.872152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.302767 (E_RNA) where: Base-Base interactions energy: -402.491 where: short stacking energy: -152.229 Base-Backbone interact. energy: 0.054 local terms energy: -140.866127 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -47.548 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: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -501.317619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.317619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.748890 (E_RNA) where: Base-Base interactions energy: -368.408 where: short stacking energy: -129.241 Base-Backbone interact. energy: 1.496 local terms energy: -135.836937 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 1.431 (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: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -506.802161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.802161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.228075 (E_RNA) where: Base-Base interactions energy: -381.087 where: short stacking energy: -150.179 Base-Backbone interact. energy: 0.357 local terms energy: -127.497838 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -491.031415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.031415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.363915 (E_RNA) where: Base-Base interactions energy: -360.447 where: short stacking energy: -126.734 Base-Backbone interact. energy: 0.571 local terms energy: -133.487980 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -614.268040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.268040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.384552 (E_RNA) where: Base-Base interactions energy: -445.972 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.000 local terms energy: -168.411956 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -49.625 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -605.277427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.392493 (E_RNA) where: Base-Base interactions energy: -444.645 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.002 local terms energy: -160.745950 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -51.769 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -595.843388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532086 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.008 local terms energy: -161.486574 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -597.627128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712690 (E_RNA) where: Base-Base interactions energy: -441.520 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.172 local terms energy: -156.020237 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -542.798810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.798810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.088623 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -147.572 Base-Backbone interact. energy: -1.227 local terms energy: -139.032343 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -39.674 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -547.448578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.448578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.988835 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -151.267 Base-Backbone interact. energy: 2.899 local terms energy: -147.394955 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -41.089 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: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -552.739900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.739900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860407 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.428 local terms energy: -141.642965 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -44.506 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -498.356152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.356152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556935 (E_RNA) where: Base-Base interactions energy: -363.535 where: short stacking energy: -134.613 Base-Backbone interact. energy: 1.086 local terms energy: -139.108315 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -519.364410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.364410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.388354 (E_RNA) where: Base-Base interactions energy: -377.886 where: short stacking energy: -138.884 Base-Backbone interact. energy: 1.551 local terms energy: -144.053041 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -505.097386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.097386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.562250 (E_RNA) where: Base-Base interactions energy: -371.349 where: short stacking energy: -140.746 Base-Backbone interact. energy: 0.044 local terms energy: -136.543538 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -608.921494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.921494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.104231 (E_RNA) where: Base-Base interactions energy: -450.004 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.003 local terms energy: -159.097456 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -591.924525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.924525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.931170 (E_RNA) where: Base-Base interactions energy: -432.685 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.004 local terms energy: -159.241523 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.879 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: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -608.223856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.223856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.411311 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.000 local terms energy: -166.198272 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -48.863 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -586.564723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.564723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.698793 (E_RNA) where: Base-Base interactions energy: -428.139 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.041 local terms energy: -158.518750 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -535.395010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.395010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.865867 (E_RNA) where: Base-Base interactions energy: -390.715 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.472 local terms energy: -144.679229 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -551.660497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.660497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.722174 (E_RNA) where: Base-Base interactions energy: -416.114 where: short stacking energy: -154.971 Base-Backbone interact. energy: -1.074 local terms energy: -134.534586 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -46.102 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -534.325324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.325324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.129312 (E_RNA) where: Base-Base interactions energy: -399.378 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.421 local terms energy: -136.539605 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -508.176380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.857324 (E_RNA) where: Base-Base interactions energy: -369.843 where: short stacking energy: -132.638 Base-Backbone interact. energy: -0.688 local terms energy: -138.326827 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -40.536 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: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -477.905586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.905586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.638235 (E_RNA) where: Base-Base interactions energy: -365.389 where: short stacking energy: -136.335 Base-Backbone interact. energy: 0.124 local terms energy: -114.372685 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -506.883584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.883584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.773248 (E_RNA) where: Base-Base interactions energy: -383.766 where: short stacking energy: -141.979 Base-Backbone interact. energy: 2.388 local terms energy: -127.859652 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -617.156294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.156294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.702483 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -175.526 Base-Backbone interact. energy: -0.000 local terms energy: -171.690371 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -51.581 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -603.073973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.073973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.348295 (E_RNA) where: Base-Base interactions energy: -448.124 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.007 local terms energy: -155.533860 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -602.543740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.004826 (E_RNA) where: Base-Base interactions energy: -431.333 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.003 local terms energy: -171.668522 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -592.451543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953488 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.002 local terms energy: -161.041953 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -48.773 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: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -566.545330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.545330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137906 (E_RNA) where: Base-Base interactions energy: -417.809 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.781 local terms energy: -148.548321 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -522.907084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.907084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373939 (E_RNA) where: Base-Base interactions energy: -387.965 where: short stacking energy: -145.718 Base-Backbone interact. energy: -0.998 local terms energy: -134.410921 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -40.492 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -527.416330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.416330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.807227 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -144.062 Base-Backbone interact. energy: 0.082 local terms energy: -146.825622 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -523.140977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.140977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.961227 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -140.505 Base-Backbone interact. energy: -0.113 local terms energy: -154.329627 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -474.287214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.287214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.064936 (E_RNA) where: Base-Base interactions energy: -359.027 where: short stacking energy: -136.158 Base-Backbone interact. energy: -0.121 local terms energy: -117.916781 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 2.778 (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: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -470.587004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.587004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.579964 (E_RNA) where: Base-Base interactions energy: -350.547 where: short stacking energy: -132.458 Base-Backbone interact. energy: 0.133 local terms energy: -121.165437 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -36.251 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: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.369451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.369451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.458599 (E_RNA) where: Base-Base interactions energy: -442.334 where: short stacking energy: -176.300 Base-Backbone interact. energy: -0.634 local terms energy: -165.490838 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -611.136017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.206305 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -172.494 Base-Backbone interact. energy: 0.323 local terms energy: -169.225591 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -51.316 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -586.598281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.598281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.845042 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.001 local terms energy: -153.848507 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -49.829 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: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -565.891076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.891076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.172838 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -161.202 Base-Backbone interact. energy: -1.012 local terms energy: -142.316160 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -45.752 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -582.804001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.804001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.104480 (E_RNA) where: Base-Base interactions energy: -426.971 where: short stacking energy: -165.989 Base-Backbone interact. energy: -0.001 local terms energy: -156.132535 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -533.791966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.791966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.349753 (E_RNA) where: Base-Base interactions energy: -401.230 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.490 local terms energy: -132.629205 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -40.104 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -530.450648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.450648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.250403 (E_RNA) where: Base-Base interactions energy: -391.067 where: short stacking energy: -149.670 Base-Backbone interact. energy: -1.250 local terms energy: -138.932820 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -521.398386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.398386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.882041 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -143.946 Base-Backbone interact. energy: 0.945 local terms energy: -129.873640 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -525.297091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.297091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.821667 (E_RNA) where: Base-Base interactions energy: -387.188 where: short stacking energy: -146.482 Base-Backbone interact. energy: 0.766 local terms energy: -139.400598 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -478.496853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.496853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.413121 (E_RNA) where: Base-Base interactions energy: -352.711 where: short stacking energy: -126.121 Base-Backbone interact. energy: -1.315 local terms energy: -126.387338 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -611.042795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.042795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.090978 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -169.266 Base-Backbone interact. energy: -0.002 local terms energy: -168.140744 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -606.548889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794536 (E_RNA) where: Base-Base interactions energy: -438.157 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.041 local terms energy: -168.596683 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -581.965129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.965129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.218689 (E_RNA) where: Base-Base interactions energy: -428.333 where: short stacking energy: -165.501 Base-Backbone interact. energy: 0.707 local terms energy: -154.592891 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -43.951 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -580.173053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.323425 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -160.129 Base-Backbone interact. energy: 0.307 local terms energy: -152.292802 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -531.689941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.689941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.943294 (E_RNA) where: Base-Base interactions energy: -397.876 where: short stacking energy: -147.945 Base-Backbone interact. energy: -2.095 local terms energy: -131.971795 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -41.134 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -584.557609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.557609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.715165 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -167.439 Base-Backbone interact. energy: -0.008 local terms energy: -156.747250 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.012 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: 140 Temperature: 1.200000 Total energy: -517.346423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.346423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.089725 (E_RNA) where: Base-Base interactions energy: -387.507 where: short stacking energy: -142.170 Base-Backbone interact. energy: 0.572 local terms energy: -133.154679 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 2.743 (S_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: 140 Temperature: 1.250000 Total energy: -538.999170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.999170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.394685 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -146.212 Base-Backbone interact. energy: 0.317 local terms energy: -132.837237 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -43.034 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: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -481.056036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.056036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.788898 (E_RNA) where: Base-Base interactions energy: -357.763 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.304 local terms energy: -126.722465 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -524.382858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.382858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.329448 (E_RNA) where: Base-Base interactions energy: -391.988 where: short stacking energy: -141.721 Base-Backbone interact. energy: 1.797 local terms energy: -135.138591 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -605.760428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.760428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.982574 (E_RNA) where: Base-Base interactions energy: -450.756 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.043 local terms energy: -155.183741 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -50.723 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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -599.016700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.016700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.192965 (E_RNA) where: Base-Base interactions energy: -440.857 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.003 local terms energy: -158.332838 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -582.582467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.582467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.740949 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.252 local terms energy: -153.182670 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -44.047 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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -543.826158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.826158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.364613 (E_RNA) where: Base-Base interactions energy: -397.078 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.746 local terms energy: -146.540848 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -40.896 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -583.481633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.481633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.568830 (E_RNA) where: Base-Base interactions energy: -424.851 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.002 local terms energy: -158.716403 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.718 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: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -515.211485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.211485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.955714 (E_RNA) where: Base-Base interactions energy: -375.989 where: short stacking energy: -141.802 Base-Backbone interact. energy: -0.130 local terms energy: -140.836595 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -569.679421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.679421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.750672 (E_RNA) where: Base-Base interactions energy: -429.746 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.003 local terms energy: -140.002500 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -492.882744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.882744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.651831 (E_RNA) where: Base-Base interactions energy: -364.236 where: short stacking energy: -138.251 Base-Backbone interact. energy: -0.026 local terms energy: -129.390540 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -37.402 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -487.804316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.804316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.976465 (E_RNA) where: Base-Base interactions energy: -366.526 where: short stacking energy: -134.204 Base-Backbone interact. energy: -0.682 local terms energy: -121.767896 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 1.172 (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: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -525.958556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.958556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.538579 (E_RNA) where: Base-Base interactions energy: -388.223 where: short stacking energy: -144.146 Base-Backbone interact. energy: 1.377 local terms energy: -139.812198 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -613.189369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.189369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.460772 (E_RNA) where: Base-Base interactions energy: -447.290 where: short stacking energy: -175.207 Base-Backbone interact. energy: -0.001 local terms energy: -166.169558 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -602.577758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.748311 (E_RNA) where: Base-Base interactions energy: -443.080 where: short stacking energy: -171.617 Base-Backbone interact. energy: -0.001 local terms energy: -159.667315 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -582.437226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.437226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548940 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.684 local terms energy: -155.032753 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -537.577779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.577779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.201967 (E_RNA) where: Base-Base interactions energy: -400.576 where: short stacking energy: -149.530 Base-Backbone interact. energy: 0.776 local terms energy: -138.401994 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -593.889929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.889929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035906 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.001 local terms energy: -158.657883 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -518.927439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.927439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.571393 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -146.317 Base-Backbone interact. energy: 0.292 local terms energy: -122.753682 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -572.958425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288540 (E_RNA) where: Base-Base interactions energy: -421.809 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.002 local terms energy: -151.477195 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.905 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: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -502.369321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.369321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.933683 (E_RNA) where: Base-Base interactions energy: -370.060 where: short stacking energy: -135.417 Base-Backbone interact. energy: 2.911 local terms energy: -135.784413 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -522.660950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.660950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.395987 (E_RNA) where: Base-Base interactions energy: -378.425 where: short stacking energy: -146.517 Base-Backbone interact. energy: 0.438 local terms energy: -145.693296 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -484.095089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.095089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.735956 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -132.191 Base-Backbone interact. energy: -0.508 local terms energy: -123.105024 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -618.054807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.054807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.245217 (E_RNA) where: Base-Base interactions energy: -438.862 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.002 local terms energy: -179.381522 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -53.453 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -583.318770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.318770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.479240 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.300 local terms energy: -156.440943 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -46.602 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: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -593.642778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.817568 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.002 local terms energy: -158.776637 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.442 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -597.292771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.292771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.412050 (E_RNA) where: Base-Base interactions energy: -436.138 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.018 local terms energy: -161.255192 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.428 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: 143 Temperature: 1.100000 Total energy: -531.206643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.206643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.893934 (E_RNA) where: Base-Base interactions energy: -392.899 where: short stacking energy: -147.290 Base-Backbone interact. energy: 0.192 local terms energy: -139.187202 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -573.123866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.123866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517342 (E_RNA) where: Base-Base interactions energy: -428.845 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.003 local terms energy: -144.669570 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -529.409933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.409933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.604798 (E_RNA) where: Base-Base interactions energy: -401.741 where: short stacking energy: -154.715 Base-Backbone interact. energy: 0.087 local terms energy: -129.545413 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 1.195 (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: 143 Temperature: 1.250000 Total energy: -495.656840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.656840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.267648 (E_RNA) where: Base-Base interactions energy: -360.387 where: short stacking energy: -128.415 Base-Backbone interact. energy: 4.423 local terms energy: -140.304238 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -511.596612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.596612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.821414 (E_RNA) where: Base-Base interactions energy: -387.078 where: short stacking energy: -144.312 Base-Backbone interact. energy: 2.407 local terms energy: -129.443826 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -490.381446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.381446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.462164 (E_RNA) where: Base-Base interactions energy: -365.391 where: short stacking energy: -131.900 Base-Backbone interact. energy: -0.554 local terms energy: -127.516284 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 3.081 (S_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: 144 Temperature: 0.900000 Total energy: -610.576323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.735922 (E_RNA) where: Base-Base interactions energy: -443.502 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.002 local terms energy: -167.232567 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -582.408048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.408048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.586907 (E_RNA) where: Base-Base interactions energy: -424.747 where: short stacking energy: -164.555 Base-Backbone interact. energy: -0.326 local terms energy: -157.514362 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -46.295 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -598.421527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.421527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.509300 (E_RNA) where: Base-Base interactions energy: -436.749 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.007 local terms energy: -161.752818 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.723 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: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -592.442563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.442563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746959 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.213 local terms energy: -156.611254 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -583.996746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.996746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703750 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.001 local terms energy: -151.979155 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.497 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: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -526.190112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.190112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.934823 (E_RNA) where: Base-Base interactions energy: -383.502 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.359 local terms energy: -143.073820 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -39.004 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -521.515600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.515600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.281033 (E_RNA) where: Base-Base interactions energy: -395.031 where: short stacking energy: -146.562 Base-Backbone interact. energy: 3.204 local terms energy: -130.738655 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -506.338714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.338714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816352 (E_RNA) where: Base-Base interactions energy: -380.717 where: short stacking energy: -132.868 Base-Backbone interact. energy: 5.811 local terms energy: -131.910531 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -510.581368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.581368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.130030 (E_RNA) where: Base-Base interactions energy: -383.472 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.034 local terms energy: -127.623748 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -501.935993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.964495 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -139.212 Base-Backbone interact. energy: -0.482 local terms energy: -129.873425 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -619.716775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.716775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.177532 (E_RNA) where: Base-Base interactions energy: -448.408 where: short stacking energy: -180.757 Base-Backbone interact. energy: -0.044 local terms energy: -171.725952 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -600.470471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.499942 (E_RNA) where: Base-Base interactions energy: -439.021 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.001 local terms energy: -161.477855 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -577.894472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.894472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116920 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.583 local terms energy: -150.979713 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -592.448033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.608209 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.017 local terms energy: -162.102073 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.141 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -582.471398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.471398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741798 (E_RNA) where: Base-Base interactions energy: -427.385 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.001 local terms energy: -155.356532 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -50.815 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: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -535.396061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.396061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.749614 (E_RNA) where: Base-Base interactions energy: -393.923 where: short stacking energy: -144.610 Base-Backbone interact. energy: 1.390 local terms energy: -143.285403 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -538.164269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.405316 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -143.234 Base-Backbone interact. energy: 1.921 local terms energy: -146.715988 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -526.046435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.046435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.344699 (E_RNA) where: Base-Base interactions energy: -388.464 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.028 local terms energy: -137.852185 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -41.508 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -503.894350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.894350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.023849 (E_RNA) where: Base-Base interactions energy: -376.263 where: short stacking energy: -141.687 Base-Backbone interact. energy: -1.062 local terms energy: -130.699102 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 4.129 (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: 145 Temperature: 1.350000 Total energy: -506.849132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.849132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.727950 (E_RNA) where: Base-Base interactions energy: -383.732 where: short stacking energy: -141.537 Base-Backbone interact. energy: 1.514 local terms energy: -125.509774 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -617.389757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.389757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.600295 (E_RNA) where: Base-Base interactions energy: -444.824 where: short stacking energy: -171.361 Base-Backbone interact. energy: -0.000 local terms energy: -172.776510 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -613.163876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.163876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.695597 (E_RNA) where: Base-Base interactions energy: -442.965 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.002 local terms energy: -170.728585 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -599.540166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.540166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.289909 (E_RNA) where: Base-Base interactions energy: -437.404 where: short stacking energy: -175.783 Base-Backbone interact. energy: -0.006 local terms energy: -162.880368 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -575.735749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.735749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956293 (E_RNA) where: Base-Base interactions energy: -423.354 where: short stacking energy: -157.598 Base-Backbone interact. energy: -1.242 local terms energy: -151.360411 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -47.031 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -585.768324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.768324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.617594 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.002 local terms energy: -165.072501 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -538.219928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.219928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778009 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -147.379 Base-Backbone interact. energy: 1.423 local terms energy: -148.898577 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -532.977121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.977121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.233726 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -148.384 Base-Backbone interact. energy: 1.184 local terms energy: -134.234447 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -514.686949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.686949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.560023 (E_RNA) where: Base-Base interactions energy: -399.256 where: short stacking energy: -151.299 Base-Backbone interact. energy: 6.216 local terms energy: -122.519928 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -494.344513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.344513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.041676 (E_RNA) where: Base-Base interactions energy: -366.975 where: short stacking energy: -130.801 Base-Backbone interact. energy: 0.319 local terms energy: -128.385494 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -37.442 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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -510.065172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.065172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.338150 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -145.442 Base-Backbone interact. energy: 0.166 local terms energy: -132.671262 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -609.923346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.923346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.988142 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.001 local terms energy: -169.530707 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -602.386750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.386750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.538426 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.000 local terms energy: -159.937444 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -50.542 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: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -598.197545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.197545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.269427 (E_RNA) where: Base-Base interactions energy: -438.841 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.004 local terms energy: -159.424312 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -51.399 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: 147 Temperature: 1.050000 Total energy: -591.777614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.777614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957015 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.004 local terms energy: -156.597124 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -50.477 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: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -571.538871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710350 (E_RNA) where: Base-Base interactions energy: -424.518 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.347 local terms energy: -146.845450 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -44.797 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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -533.434974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.434974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000367 (E_RNA) where: Base-Base interactions energy: -388.752 where: short stacking energy: -147.970 Base-Backbone interact. energy: 0.686 local terms energy: -145.934635 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -521.708282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.708282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.036209 (E_RNA) where: Base-Base interactions energy: -384.263 where: short stacking energy: -139.681 Base-Backbone interact. energy: 2.065 local terms energy: -139.838452 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -499.472552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.472552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.136497 (E_RNA) where: Base-Base interactions energy: -362.085 where: short stacking energy: -132.397 Base-Backbone interact. energy: 0.482 local terms energy: -140.533140 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 2.664 (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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -513.148328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.148328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.969010 (E_RNA) where: Base-Base interactions energy: -386.089 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.595 local terms energy: -127.285044 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -499.475975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.475975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.473081 (E_RNA) where: Base-Base interactions energy: -365.058 where: short stacking energy: -144.191 Base-Backbone interact. energy: 2.205 local terms energy: -140.619949 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -607.390842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.653667 (E_RNA) where: Base-Base interactions energy: -440.767 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.122 local terms energy: -166.764540 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -47.543 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: 148 Temperature: 0.950000 Total energy: -599.149756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238679 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.157 local terms energy: -156.684191 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -588.511268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.580805 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.004 local terms energy: -153.026605 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -47.985 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -594.625498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.625498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544884 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.003 local terms energy: -170.639632 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -52.647 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -560.665003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.665003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.736207 (E_RNA) where: Base-Base interactions energy: -422.323 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.150 local terms energy: -138.263285 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -43.915 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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -535.966908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.966908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.849109 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -149.722 Base-Backbone interact. energy: -0.281 local terms energy: -136.274492 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -42.256 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: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -526.828616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.828616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.353225 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.052 local terms energy: -142.864006 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -492.258747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.258747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.646669 (E_RNA) where: Base-Base interactions energy: -368.070 where: short stacking energy: -137.876 Base-Backbone interact. energy: 0.001 local terms energy: -131.577523 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -509.802825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.802825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022166 (E_RNA) where: Base-Base interactions energy: -385.322 where: short stacking energy: -144.364 Base-Backbone interact. energy: 0.853 local terms energy: -125.553143 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -38.913 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: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -484.184653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.184653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.521585 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -134.256 Base-Backbone interact. energy: 0.974 local terms energy: -112.057457 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 1.337 (S_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: 149 Temperature: 0.900000 Total energy: -613.820902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.820902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.958795 (E_RNA) where: Base-Base interactions energy: -445.263 where: short stacking energy: -176.986 Base-Backbone interact. energy: -0.125 local terms energy: -168.570327 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -50.187 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: 149 Temperature: 0.950000 Total energy: -601.193017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365183 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.000 local terms energy: -162.967650 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -607.056915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.056915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.149040 (E_RNA) where: Base-Base interactions energy: -439.777 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.003 local terms energy: -167.369592 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.279 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -597.771690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197723 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -171.829 Base-Backbone interact. energy: -0.639 local terms energy: -163.147036 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -558.916061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217015 (E_RNA) where: Base-Base interactions energy: -410.489 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.235 local terms energy: -148.492984 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -41.449 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -536.685604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.685604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.902644 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -148.410 Base-Backbone interact. energy: 3.453 local terms energy: -142.961236 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -537.530409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.530409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.397698 (E_RNA) where: Base-Base interactions energy: -398.593 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.036 local terms energy: -139.901923 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -510.568576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.568576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.110095 (E_RNA) where: Base-Base interactions energy: -378.887 where: short stacking energy: -139.933 Base-Backbone interact. energy: 1.208 local terms energy: -133.431513 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -37.417 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: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -498.324312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.324312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.757116 (E_RNA) where: Base-Base interactions energy: -364.960 where: short stacking energy: -131.092 Base-Backbone interact. energy: 0.994 local terms energy: -134.790702 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -480.409608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.409608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.791213 (E_RNA) where: Base-Base interactions energy: -344.727 where: short stacking energy: -127.746 Base-Backbone interact. energy: -1.026 local terms energy: -137.037690 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 2.382 (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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -610.588014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.588014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.713405 (E_RNA) where: Base-Base interactions energy: -445.816 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.576 local terms energy: -164.321322 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -49.400 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: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -607.949644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.949644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.227934 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.617 local terms energy: -166.057138 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -605.611759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.611759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.987270 (E_RNA) where: Base-Base interactions energy: -443.723 where: short stacking energy: -175.434 Base-Backbone interact. energy: -0.122 local terms energy: -162.142583 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -586.597227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.597227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.710791 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.001 local terms energy: -152.859625 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -561.845363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.956587 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -160.994 Base-Backbone interact. energy: 0.065 local terms energy: -140.190446 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -545.370683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.370683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.737447 (E_RNA) where: Base-Base interactions energy: -398.896 where: short stacking energy: -147.022 Base-Backbone interact. energy: 0.119 local terms energy: -146.960445 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -524.725921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.725921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.255124 (E_RNA) where: Base-Base interactions energy: -384.631 where: short stacking energy: -135.776 Base-Backbone interact. energy: 0.537 local terms energy: -141.161660 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -40.739 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: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -503.453244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.453244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.067343 (E_RNA) where: Base-Base interactions energy: -380.179 where: short stacking energy: -139.248 Base-Backbone interact. energy: 0.383 local terms energy: -124.270666 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -482.926046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.926046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.629846 (E_RNA) where: Base-Base interactions energy: -367.593 where: short stacking energy: -123.120 Base-Backbone interact. energy: -0.726 local terms energy: -118.310137 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -37.065 Dist. restrs. and SS energy: 3.704 (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: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -470.471302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.471302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.998966 (E_RNA) where: Base-Base interactions energy: -352.436 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.363 local terms energy: -120.199507 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -611.104608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.104608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.310827 (E_RNA) where: Base-Base interactions energy: -442.862 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.000 local terms energy: -168.448051 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -48.805 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: 151 Temperature: 0.950000 Total energy: -609.310687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.310687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.374101 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.001 local terms energy: -171.034897 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -597.792857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.792857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.190642 (E_RNA) where: Base-Base interactions energy: -432.369 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.002 local terms energy: -165.819474 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -584.781270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.249005 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.002 local terms energy: -155.331694 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -49.605 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: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -568.944176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.944176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.082539 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.570 local terms energy: -144.405679 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -540.419848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.419848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.051684 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -152.737 Base-Backbone interact. energy: 1.625 local terms energy: -139.775659 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -42.727 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: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -550.759496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.145816 (E_RNA) where: Base-Base interactions energy: -411.747 where: short stacking energy: -156.488 Base-Backbone interact. energy: 0.786 local terms energy: -140.185039 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -521.715207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.715207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.737556 (E_RNA) where: Base-Base interactions energy: -373.659 where: short stacking energy: -137.411 Base-Backbone interact. energy: -0.803 local terms energy: -148.276358 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -38.232 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -478.412271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.412271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.465541 (E_RNA) where: Base-Base interactions energy: -360.471 where: short stacking energy: -132.273 Base-Backbone interact. energy: -0.160 local terms energy: -119.834572 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 2.053 (S_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: 151 Temperature: 1.350000 Total energy: -471.653466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.653466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.742335 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -130.525 Base-Backbone interact. energy: -0.268 local terms energy: -119.484956 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -617.846490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.846490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.873331 (E_RNA) where: Base-Base interactions energy: -446.784 where: short stacking energy: -172.052 Base-Backbone interact. energy: -0.000 local terms energy: -171.088744 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -600.900354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.983310 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -174.102 Base-Backbone interact. energy: -0.001 local terms energy: -162.364824 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -50.184 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: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -587.830935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.830935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.141396 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.002 local terms energy: -146.236587 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.504 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: 152 Temperature: 1.050000 Total energy: -595.772207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.859870 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.001 local terms energy: -161.295580 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -570.802573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.035385 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.834 local terms energy: -156.561576 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -513.942906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.942906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.406830 (E_RNA) where: Base-Base interactions energy: -383.092 where: short stacking energy: -141.243 Base-Backbone interact. energy: 0.056 local terms energy: -131.371373 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -534.760164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.760164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.329646 (E_RNA) where: Base-Base interactions energy: -388.403 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.322 local terms energy: -147.691113 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -515.244698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.244698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916634 (E_RNA) where: Base-Base interactions energy: -386.334 where: short stacking energy: -139.846 Base-Backbone interact. energy: -0.640 local terms energy: -132.942607 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -470.899570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.899570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.430384 (E_RNA) where: Base-Base interactions energy: -365.751 where: short stacking energy: -132.385 Base-Backbone interact. energy: 0.106 local terms energy: -109.785600 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -486.699950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.699950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.702295 (E_RNA) where: Base-Base interactions energy: -357.935 where: short stacking energy: -135.146 Base-Backbone interact. energy: -1.447 local terms energy: -129.320325 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 2.002 (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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -610.312781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.312781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.473169 (E_RNA) where: Base-Base interactions energy: -446.028 where: short stacking energy: -176.360 Base-Backbone interact. energy: -0.001 local terms energy: -164.443852 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.832462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.832462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.199050 (E_RNA) where: Base-Base interactions energy: -443.288 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.004 local terms energy: -160.906782 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -592.516176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.516176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686790 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.123 local terms energy: -170.965693 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -574.905065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.905065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.006873 (E_RNA) where: Base-Base interactions energy: -419.473 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.960 local terms energy: -154.573980 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -592.966959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.966959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505348 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.252 local terms energy: -164.757916 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.764 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: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -540.305038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.305038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.043508 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.198 local terms energy: -141.344556 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -509.400934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.400934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.155523 (E_RNA) where: Base-Base interactions energy: -383.953 where: short stacking energy: -144.568 Base-Backbone interact. energy: 2.242 local terms energy: -129.443864 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -516.195135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.195135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.938107 (E_RNA) where: Base-Base interactions energy: -376.422 where: short stacking energy: -137.406 Base-Backbone interact. energy: -1.914 local terms energy: -139.602994 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -465.570510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.570510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.256776 (E_RNA) where: Base-Base interactions energy: -338.457 where: short stacking energy: -137.773 Base-Backbone interact. energy: -1.276 local terms energy: -131.523140 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 5.686 (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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -508.358888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.358888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.772417 (E_RNA) where: Base-Base interactions energy: -378.924 where: short stacking energy: -138.802 Base-Backbone interact. energy: 0.405 local terms energy: -131.253063 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 1.414 (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: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -612.426812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.426812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.496844 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.156 local terms energy: -166.709186 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -47.560 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: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -606.808924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.808924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.956793 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -171.583 Base-Backbone interact. energy: -0.001 local terms energy: -166.882660 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -578.955158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.465791 (E_RNA) where: Base-Base interactions energy: -431.324 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.451 local terms energy: -147.690330 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -47.412 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -595.151253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.562821 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.042 local terms energy: -164.886096 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -52.675 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -582.401663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.401663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669512 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.008 local terms energy: -149.535869 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -535.661997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.661997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.816306 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.127 local terms energy: -142.452306 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -43.471 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: 154 Temperature: 1.200000 Total energy: -524.142375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.142375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.845300 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -141.644 Base-Backbone interact. energy: 1.285 local terms energy: -138.825966 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -521.462983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.462983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.906439 (E_RNA) where: Base-Base interactions energy: -385.844 where: short stacking energy: -145.892 Base-Backbone interact. energy: 2.076 local terms energy: -138.138438 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -42.366 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: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -445.905682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.905682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.537293 (E_RNA) where: Base-Base interactions energy: -347.709 where: short stacking energy: -125.438 Base-Backbone interact. energy: 2.136 local terms energy: -102.963533 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -491.661975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.661975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.525771 (E_RNA) where: Base-Base interactions energy: -367.886 where: short stacking energy: -136.559 Base-Backbone interact. energy: 4.478 local terms energy: -131.118461 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -609.045109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.330548 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -171.097 Base-Backbone interact. energy: -0.005 local terms energy: -168.440599 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -605.365514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.365514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.537273 (E_RNA) where: Base-Base interactions energy: -443.948 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.001 local terms energy: -161.588245 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -50.981 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: 155 Temperature: 1.000000 Total energy: -593.078984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.078984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269429 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.849 local terms energy: -161.485193 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -598.312866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.312866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.781214 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.003 local terms energy: -160.645390 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -592.798169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.798169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.090923 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.001 local terms energy: -152.271085 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -519.728957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.720311 (E_RNA) where: Base-Base interactions energy: -384.717 where: short stacking energy: -141.085 Base-Backbone interact. energy: 0.327 local terms energy: -137.330917 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -540.923415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.923415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.538547 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.086 local terms energy: -134.402714 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -516.900317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.900317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.986784 (E_RNA) where: Base-Base interactions energy: -374.793 where: short stacking energy: -139.218 Base-Backbone interact. energy: -1.608 local terms energy: -142.585878 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -469.050474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.050474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.505365 (E_RNA) where: Base-Base interactions energy: -349.616 where: short stacking energy: -130.135 Base-Backbone interact. energy: -0.025 local terms energy: -122.864321 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -469.737327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.737327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.889269 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -134.953 Base-Backbone interact. energy: -0.115 local terms energy: -115.189812 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -36.329 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -605.857751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.975282 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.002 local terms energy: -166.591014 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -599.561777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.561777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.846280 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.000 local terms energy: -159.813882 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -604.081814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.081814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239842 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.002 local terms energy: -163.767670 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -52.073 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -573.924466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.108377 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.169 local terms energy: -159.847857 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -590.194730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.385427 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.002 local terms energy: -163.561064 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -539.164212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080921 (E_RNA) where: Base-Base interactions energy: -407.322 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.560 local terms energy: -132.199244 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -40.884 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -528.907423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.907423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.488420 (E_RNA) where: Base-Base interactions energy: -388.004 where: short stacking energy: -137.996 Base-Backbone interact. energy: 0.737 local terms energy: -142.340539 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -510.983755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.983755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.690999 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -139.436 Base-Backbone interact. energy: 0.307 local terms energy: -129.268358 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -37.032 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: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -486.339958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.339958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.129273 (E_RNA) where: Base-Base interactions energy: -370.094 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.194 local terms energy: -116.841954 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -453.459571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.459571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.100904 (E_RNA) where: Base-Base interactions energy: -337.884 where: short stacking energy: -125.147 Base-Backbone interact. energy: -0.301 local terms energy: -119.915343 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -610.246907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.246907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.428494 (E_RNA) where: Base-Base interactions energy: -443.817 where: short stacking energy: -170.225 Base-Backbone interact. energy: -0.008 local terms energy: -166.603523 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -601.989914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.989914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171491 (E_RNA) where: Base-Base interactions energy: -448.822 where: short stacking energy: -174.104 Base-Backbone interact. energy: -0.002 local terms energy: -153.347402 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -48.570 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: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -597.482487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.482487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.623883 (E_RNA) where: Base-Base interactions energy: -432.768 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.043 local terms energy: -164.812582 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -576.645411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.645411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.424298 (E_RNA) where: Base-Base interactions energy: -414.901 where: short stacking energy: -159.420 Base-Backbone interact. energy: -1.410 local terms energy: -161.112548 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -583.399804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732616 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -169.672 Base-Backbone interact. energy: -0.298 local terms energy: -155.817799 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -520.379239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.379239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.657898 (E_RNA) where: Base-Base interactions energy: -365.709 where: short stacking energy: -138.929 Base-Backbone interact. energy: -0.113 local terms energy: -156.054280 where: bonds (distance) C4'-P energy: -34.395 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -528.892887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.892887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.242610 (E_RNA) where: Base-Base interactions energy: -394.309 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.243 local terms energy: -134.690068 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -42.692 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -497.227304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.705192 (E_RNA) where: Base-Base interactions energy: -379.440 where: short stacking energy: -138.349 Base-Backbone interact. energy: -0.671 local terms energy: -117.594500 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -492.795986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.795986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.845109 (E_RNA) where: Base-Base interactions energy: -372.592 where: short stacking energy: -134.717 Base-Backbone interact. energy: 7.490 local terms energy: -129.743239 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -453.988875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.988875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.200021 (E_RNA) where: Base-Base interactions energy: -341.709 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.043 local terms energy: -117.447714 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 5.211 (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: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -607.828450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.828450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.953746 (E_RNA) where: Base-Base interactions energy: -444.674 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.001 local terms energy: -163.278687 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -600.890434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.890434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.236951 (E_RNA) where: Base-Base interactions energy: -443.439 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.000 local terms energy: -157.797840 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -597.405839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.405839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.790841 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.129 local terms energy: -169.544699 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.938 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -571.592079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.592079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734692 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.026 local terms energy: -156.849172 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -583.782695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.782695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.956919 (E_RNA) where: Base-Base interactions energy: -429.629 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.003 local terms energy: -154.325211 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -514.676070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.676070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.439844 (E_RNA) where: Base-Base interactions energy: -373.204 where: short stacking energy: -136.205 Base-Backbone interact. energy: -0.029 local terms energy: -142.508278 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -523.005488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.005488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.438627 (E_RNA) where: Base-Base interactions energy: -383.729 where: short stacking energy: -136.147 Base-Backbone interact. energy: 2.139 local terms energy: -141.848690 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -502.500405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.500405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.348974 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -139.314 Base-Backbone interact. energy: 2.101 local terms energy: -121.086311 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -487.616246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.616246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.508440 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -142.434 Base-Backbone interact. energy: 0.672 local terms energy: -117.285148 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 5.892 (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: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -482.938416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.938416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.184042 (E_RNA) where: Base-Base interactions energy: -362.305 where: short stacking energy: -133.312 Base-Backbone interact. energy: 2.290 local terms energy: -124.169352 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -33.389 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: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -609.479110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.479110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662604 (E_RNA) where: Base-Base interactions energy: -446.762 where: short stacking energy: -172.612 Base-Backbone interact. energy: -0.240 local terms energy: -162.661034 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -50.514 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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -595.926875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.175760 (E_RNA) where: Base-Base interactions energy: -437.618 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.003 local terms energy: -158.554942 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -50.088 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -603.553834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.553834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.729698 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.000 local terms energy: -163.868586 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.710 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -598.818017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.818017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891546 (E_RNA) where: Base-Base interactions energy: -442.747 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.001 local terms energy: -156.192827 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -570.089232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.220626 (E_RNA) where: Base-Base interactions energy: -408.447 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.008 local terms energy: -161.765478 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -515.146897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.146897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.720595 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.042 local terms energy: -135.294371 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -496.271315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.665264 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.026 local terms energy: -131.668230 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -505.035544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.035544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.730959 (E_RNA) where: Base-Base interactions energy: -374.131 where: short stacking energy: -140.956 Base-Backbone interact. energy: -1.247 local terms energy: -133.353495 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. 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: -501.576446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.576446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.378699 (E_RNA) where: Base-Base interactions energy: -376.517 where: short stacking energy: -137.327 Base-Backbone interact. energy: 1.163 local terms energy: -127.024396 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -471.856558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.856558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.113354 (E_RNA) where: Base-Base interactions energy: -353.623 where: short stacking energy: -128.160 Base-Backbone interact. energy: 0.107 local terms energy: -125.597375 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 7.257 (S_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: 160 Temperature: 0.900000 Total energy: -606.730590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.730590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.950593 (E_RNA) where: Base-Base interactions energy: -441.107 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.003 local terms energy: -165.841457 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.789 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -598.344091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.748989 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.001 local terms energy: -160.103545 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -50.309 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -595.039134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457847 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.006 local terms energy: -163.152296 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.419 (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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -592.643191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.643191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.904475 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.001 local terms energy: -160.063324 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.116 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: 160 Temperature: 1.100000 Total energy: -561.851151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.851151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332910 (E_RNA) where: Base-Base interactions energy: -415.271 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.578 local terms energy: -146.484226 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -514.830767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.830767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.550824 (E_RNA) where: Base-Base interactions energy: -362.367 where: short stacking energy: -136.706 Base-Backbone interact. energy: 0.833 local terms energy: -155.016256 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 1.720 (S_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: 160 Temperature: 1.200000 Total energy: -493.778979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.778979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.394715 (E_RNA) where: Base-Base interactions energy: -377.156 where: short stacking energy: -141.610 Base-Backbone interact. energy: 5.785 local terms energy: -124.873762 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -504.885928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.885928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.628532 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -139.615 Base-Backbone interact. energy: 0.272 local terms energy: -123.346728 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -39.310 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -514.916701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.916701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.384400 (E_RNA) where: Base-Base interactions energy: -388.513 where: short stacking energy: -151.397 Base-Backbone interact. energy: 1.002 local terms energy: -127.873411 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -502.517874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.517874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.463652 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -137.138 Base-Backbone interact. energy: 2.178 local terms energy: -136.658007 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -609.866890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.866890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.147754 (E_RNA) where: Base-Base interactions energy: -456.329 where: short stacking energy: -178.649 Base-Backbone interact. energy: -0.042 local terms energy: -153.776330 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -605.768528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.768528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.200582 (E_RNA) where: Base-Base interactions energy: -442.578 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.041 local terms energy: -163.997563 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -598.420216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.420216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.741761 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.003 local terms energy: -161.092417 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -593.781635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.123357 (E_RNA) where: Base-Base interactions energy: -434.852 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -159.270381 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -555.833401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.833401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711904 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.019 local terms energy: -152.345811 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -46.030 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: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -515.005781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.005781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.186200 (E_RNA) where: Base-Base interactions energy: -383.708 where: short stacking energy: -141.933 Base-Backbone interact. energy: -0.005 local terms energy: -133.694646 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -500.732707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.732707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.878827 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -133.746 Base-Backbone interact. energy: 0.857 local terms energy: -138.872456 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -41.384 Dist. restrs. and SS energy: 3.146 (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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -525.911087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.911087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.656713 (E_RNA) where: Base-Base interactions energy: -382.884 where: short stacking energy: -143.738 Base-Backbone interact. energy: 1.986 local terms energy: -145.758309 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -505.116937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.116937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.111107 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -138.359 Base-Backbone interact. energy: 2.211 local terms energy: -127.631804 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -471.606553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.606553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.978294 (E_RNA) where: Base-Base interactions energy: -356.120 where: short stacking energy: -121.395 Base-Backbone interact. energy: 0.371 local terms energy: -117.229152 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -601.348001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.475877 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.053 local terms energy: -162.738392 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -601.234007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.347716 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.619 local terms energy: -163.318966 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -49.303 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -594.765746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.765746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321029 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.241 local terms energy: -155.414420 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.022 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: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -588.628220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.027023 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.156 local terms energy: -152.793274 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -567.370665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.370665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.104179 (E_RNA) where: Base-Base interactions energy: -417.416 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.006 local terms energy: -150.681658 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -48.097 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: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -519.374331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.374331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.422758 (E_RNA) where: Base-Base interactions energy: -392.235 where: short stacking energy: -145.287 Base-Backbone interact. energy: -0.011 local terms energy: -129.176667 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 2.048 (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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -514.173739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.173739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.031511 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -143.041 Base-Backbone interact. energy: 2.354 local terms energy: -142.223270 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 2.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -506.544855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210372 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.523 local terms energy: -124.357619 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -499.691785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.691785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.670951 (E_RNA) where: Base-Base interactions energy: -380.744 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.946 local terms energy: -122.980572 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -484.864810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.864810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871861 (E_RNA) where: Base-Base interactions energy: -357.535 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.424 local terms energy: -129.912506 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 3.007 (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: 163 Temperature: 0.900000 Total energy: -600.933299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.933299 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -171.689 Base-Backbone interact. energy: 1.529 local terms energy: -162.604744 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -605.990316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.990316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.390208 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.001 local terms energy: -164.850213 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.774 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: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -596.584724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.584724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.855557 (E_RNA) where: Base-Base interactions energy: -442.884 where: short stacking energy: -174.129 Base-Backbone interact. energy: -0.002 local terms energy: -153.969988 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -562.515924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.515924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748087 (E_RNA) where: Base-Base interactions energy: -413.717 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.007 local terms energy: -149.024021 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.277827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.441398 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.004 local terms energy: -156.136889 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -505.552188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.552188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.338064 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -142.353 Base-Backbone interact. energy: -0.010 local terms energy: -129.221901 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -37.295 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -513.532546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.532546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.252172 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.657 local terms energy: -146.274614 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -490.595805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.595805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.515999 (E_RNA) where: Base-Base interactions energy: -360.086 where: short stacking energy: -129.286 Base-Backbone interact. energy: -1.154 local terms energy: -132.276465 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 2.920 (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: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -489.487702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.487702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.546461 (E_RNA) where: Base-Base interactions energy: -366.851 where: short stacking energy: -138.534 Base-Backbone interact. energy: 1.396 local terms energy: -125.091820 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -38.325 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: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -467.915390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.915390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.495588 (E_RNA) where: Base-Base interactions energy: -342.601 where: short stacking energy: -129.838 Base-Backbone interact. energy: 1.597 local terms energy: -127.491538 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -35.404 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: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -615.037164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.169527 (E_RNA) where: Base-Base interactions energy: -445.127 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.000 local terms energy: -170.041610 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -51.287 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: 164 Temperature: 0.950000 Total energy: -599.548857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.548857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.015509 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.004 local terms energy: -159.070899 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -577.115186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.115186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290634 (E_RNA) where: Base-Base interactions energy: -418.955 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.002 local terms energy: -158.333805 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.433 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: 164 Temperature: 1.050000 Total energy: -579.654151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.654151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.988149 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.008 local terms energy: -147.500380 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -47.593 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -578.430344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.569600 (E_RNA) where: Base-Base interactions energy: -428.366 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.007 local terms energy: -150.309433 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -493.923103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.923103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.898579 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.080 local terms energy: -133.561611 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: 1.975 (S_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: 164 Temperature: 1.200000 Total energy: -524.041677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.041677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.549615 (E_RNA) where: Base-Base interactions energy: -379.883 where: short stacking energy: -135.401 Base-Backbone interact. energy: 0.332 local terms energy: -147.584632 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -505.162194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.162194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.644007 (E_RNA) where: Base-Base interactions energy: -372.943 where: short stacking energy: -141.520 Base-Backbone interact. energy: 4.490 local terms energy: -137.190835 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -501.410874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.410874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.144405 (E_RNA) where: Base-Base interactions energy: -375.735 where: short stacking energy: -138.327 Base-Backbone interact. energy: 0.705 local terms energy: -127.114333 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -36.393 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -475.820573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.820573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.549472 (E_RNA) where: Base-Base interactions energy: -363.937 where: short stacking energy: -128.391 Base-Backbone interact. energy: -0.157 local terms energy: -113.455359 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -608.818268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.818268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.980939 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.240 local terms energy: -164.261723 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -598.802584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.802584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.933032 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.003 local terms energy: -161.081366 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -586.771537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.771537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919405 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.001 local terms energy: -153.351499 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -47.836 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: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -580.181286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456323 (E_RNA) where: Base-Base interactions energy: -429.595 where: short stacking energy: -164.990 Base-Backbone interact. energy: -0.018 local terms energy: -150.843040 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -48.165 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -590.394954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.786993 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -167.859 Base-Backbone interact. energy: -0.004 local terms energy: -158.462569 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -511.583251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.583251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.704351 (E_RNA) where: Base-Base interactions energy: -383.302 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.089 local terms energy: -131.312955 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -34.991 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: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -524.797990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.797990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.173998 (E_RNA) where: Base-Base interactions energy: -397.237 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.201 local terms energy: -130.149388 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -514.033183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.033183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.944405 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.276 local terms energy: -127.928065 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.911 (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: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -500.786510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.786510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.895850 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.760 local terms energy: -136.314190 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -473.919975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.919975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.860433 (E_RNA) where: Base-Base interactions energy: -350.395 where: short stacking energy: -126.538 Base-Backbone interact. energy: -0.172 local terms energy: -125.293138 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -604.737336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.737336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.813299 (E_RNA) where: Base-Base interactions energy: -442.437 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.176 local terms energy: -162.200372 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -601.974696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.974696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130694 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -175.784 Base-Backbone interact. energy: -0.448 local terms energy: -162.534708 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -592.193099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.193099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.505968 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -162.894 Base-Backbone interact. energy: 0.545 local terms energy: -166.517444 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -570.763235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.763235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.009571 (E_RNA) where: Base-Base interactions energy: -427.102 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.005 local terms energy: -143.902568 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -46.853 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: 166 Temperature: 1.100000 Total energy: -528.875608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.875608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.669096 (E_RNA) where: Base-Base interactions energy: -391.479 where: short stacking energy: -143.960 Base-Backbone interact. energy: 0.042 local terms energy: -138.232452 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.559 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -576.918322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570070 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.004 local terms energy: -153.789914 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -49.813 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -557.267117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.267117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609821 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.002 local terms energy: -142.256793 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -534.383583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.383583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.992596 (E_RNA) where: Base-Base interactions energy: -401.568 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.441 local terms energy: -132.983071 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -39.247 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: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -489.318924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.318924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.806055 (E_RNA) where: Base-Base interactions energy: -357.402 where: short stacking energy: -130.758 Base-Backbone interact. energy: -1.353 local terms energy: -132.051925 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -493.492671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.492671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.045534 (E_RNA) where: Base-Base interactions energy: -367.799 where: short stacking energy: -130.575 Base-Backbone interact. energy: -1.110 local terms energy: -130.136194 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -601.637563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969041 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.040 local terms energy: -168.293680 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -52.672 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: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -597.314645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426977 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -173.159 Base-Backbone interact. energy: 0.602 local terms energy: -153.686625 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -593.934906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.125559 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.002 local terms energy: -159.268689 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -50.736 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: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -568.392955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.721597 (E_RNA) where: Base-Base interactions energy: -415.574 where: short stacking energy: -158.040 Base-Backbone interact. energy: -0.001 local terms energy: -153.147321 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -520.526170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.526170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.201086 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -142.223 Base-Backbone interact. energy: 0.266 local terms energy: -137.956286 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -575.071667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.071667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.212530 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.008 local terms energy: -147.506184 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -22.590 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -557.619368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.619368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.691727 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.575 local terms energy: -141.568803 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -45.184 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -517.221976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.221976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.959090 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -146.872 Base-Backbone interact. energy: 2.598 local terms energy: -133.935638 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -497.508747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.508747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.207756 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -138.956 Base-Backbone interact. energy: 1.142 local terms energy: -135.500557 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -492.933254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.933254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935955 (E_RNA) where: Base-Base interactions energy: -361.998 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.730 local terms energy: -132.207695 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -38.056 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -609.078806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.078806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.220072 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.002 local terms energy: -167.304600 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -52.132 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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -598.295174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.295174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661678 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.006 local terms energy: -164.044229 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -582.206805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.206805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.370480 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.002 local terms energy: -161.949157 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -51.374 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -586.430372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.430372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.611896 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.001 local terms energy: -157.480573 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.467 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -578.926016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.153256 (E_RNA) where: Base-Base interactions energy: -430.276 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.283 local terms energy: -148.594009 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -519.394483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.394483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.219389 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -141.466 Base-Backbone interact. energy: 1.462 local terms energy: -143.433603 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -573.684113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.684113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.850196 (E_RNA) where: Base-Base interactions energy: -428.063 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.002 local terms energy: -145.785809 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -46.881 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: 168 Temperature: 1.250000 Total energy: -523.673660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.673660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.096490 (E_RNA) where: Base-Base interactions energy: -390.936 where: short stacking energy: -148.772 Base-Backbone interact. energy: 3.667 local terms energy: -136.828136 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -42.126 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: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -491.530988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.530988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.792867 (E_RNA) where: Base-Base interactions energy: -365.436 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.475 local terms energy: -128.881762 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -468.642340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.642340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.160526 (E_RNA) where: Base-Base interactions energy: -359.063 where: short stacking energy: -130.493 Base-Backbone interact. energy: 0.839 local terms energy: -110.935856 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -35.978 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: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -607.554180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.554180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.791928 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.003 local terms energy: -167.786673 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -598.315980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.315980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525373 (E_RNA) where: Base-Base interactions energy: -428.381 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.097 local terms energy: -170.048202 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -51.508 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: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -587.210532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.403728 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.002 local terms energy: -156.220665 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -589.724451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.724451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890310 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -161.546 Base-Backbone interact. energy: 0.067 local terms energy: -159.715958 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -577.838972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.838972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.429742 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.240 local terms energy: -159.334092 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -564.325008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.603561 (E_RNA) where: Base-Base interactions energy: -419.299 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.127 local terms energy: -145.177261 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -47.662 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -522.353940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.353940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.386791 (E_RNA) where: Base-Base interactions energy: -383.693 where: short stacking energy: -145.615 Base-Backbone interact. energy: 1.387 local terms energy: -143.440395 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 3.033 (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: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -514.584851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.584851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.427061 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -148.615 Base-Backbone interact. energy: 0.130 local terms energy: -121.785665 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -500.931885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.931885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.387560 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -134.100 Base-Backbone interact. energy: -1.364 local terms energy: -129.183434 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -480.998907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.998907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.665488 (E_RNA) where: Base-Base interactions energy: -358.342 where: short stacking energy: -135.345 Base-Backbone interact. energy: 1.386 local terms energy: -127.708633 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -610.621644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.621644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.846109 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.013 local terms energy: -173.245353 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -51.398 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: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -605.484242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.484242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.789052 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.002 local terms energy: -161.769753 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -52.022 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -594.207895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.207895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509688 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.005 local terms energy: -162.485445 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.951 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -596.523309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.523309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836254 (E_RNA) where: Base-Base interactions energy: -439.483 where: short stacking energy: -171.024 Base-Backbone interact. energy: -0.000 local terms energy: -157.353112 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -576.971255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.971255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.202556 (E_RNA) where: Base-Base interactions energy: -433.350 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.157 local terms energy: -144.524821 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -549.406884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.406884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.320707 (E_RNA) where: Base-Base interactions energy: -415.686 where: short stacking energy: -158.130 Base-Backbone interact. energy: 0.731 local terms energy: -135.365518 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -522.552082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.552082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.387502 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -153.803 Base-Backbone interact. energy: 0.530 local terms energy: -123.115672 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -42.127 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -501.170204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.170204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.717507 (E_RNA) where: Base-Base interactions energy: -376.916 where: short stacking energy: -141.912 Base-Backbone interact. energy: 2.761 local terms energy: -127.562415 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -40.358 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: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -495.060733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.060733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.006222 (E_RNA) where: Base-Base interactions energy: -367.761 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.304 local terms energy: -131.940936 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -487.077808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.463745 (E_RNA) where: Base-Base interactions energy: -370.787 where: short stacking energy: -131.832 Base-Backbone interact. energy: -0.392 local terms energy: -117.284675 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 1.386 (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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -610.907990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.907990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.107693 (E_RNA) where: Base-Base interactions energy: -440.943 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.002 local terms energy: -170.162822 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.242 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: 171 Temperature: 0.950000 Total energy: -598.064219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.064219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.469442 (E_RNA) where: Base-Base interactions energy: -444.442 where: short stacking energy: -168.779 Base-Backbone interact. energy: -0.003 local terms energy: -155.029228 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -604.868367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.868367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.063291 (E_RNA) where: Base-Base interactions energy: -444.989 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.001 local terms energy: -160.072712 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -585.313545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.731146 (E_RNA) where: Base-Base interactions energy: -432.291 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.001 local terms energy: -153.567455 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -586.580149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.580149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.128816 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.004 local terms energy: -150.595831 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -532.287931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.287931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.632072 (E_RNA) where: Base-Base interactions energy: -402.520 where: short stacking energy: -145.850 Base-Backbone interact. energy: 2.455 local terms energy: -132.566821 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -39.612 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: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -540.297418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929874 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -152.920 Base-Backbone interact. energy: -0.361 local terms energy: -139.323308 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -494.897149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.602472 (E_RNA) where: Base-Base interactions energy: -360.227 where: short stacking energy: -127.923 Base-Backbone interact. energy: 3.966 local terms energy: -141.341382 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 2.705 (S_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: 171 Temperature: 1.300000 Total energy: -493.376418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.376418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.479306 (E_RNA) where: Base-Base interactions energy: -364.043 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.863 local terms energy: -129.573398 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -478.794089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.794089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.538669 (E_RNA) where: Base-Base interactions energy: -368.759 where: short stacking energy: -138.411 Base-Backbone interact. energy: 1.381 local terms energy: -115.160856 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -600.904342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.904342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159790 (E_RNA) where: Base-Base interactions energy: -436.853 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.004 local terms energy: -164.857896 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -600.732934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217609 (E_RNA) where: Base-Base interactions energy: -438.045 where: short stacking energy: -174.339 Base-Backbone interact. energy: -0.000 local terms energy: -163.172131 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -51.902 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: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -596.640136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.640136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674756 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.239 local terms energy: -154.875010 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -51.435 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: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -589.036912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.036912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.128552 (E_RNA) where: Base-Base interactions energy: -435.613 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.042 local terms energy: -153.474022 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.158 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -548.986629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.986629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377496 (E_RNA) where: Base-Base interactions energy: -410.999 where: short stacking energy: -153.923 Base-Backbone interact. energy: 0.032 local terms energy: -138.410180 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -39.196 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: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -568.006307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.006307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.329139 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.003 local terms energy: -143.261205 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.619 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -561.773657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.773657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.385002 (E_RNA) where: Base-Base interactions energy: -408.960 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.005 local terms energy: -153.419813 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -50.134 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: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -512.949744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.949744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.263797 (E_RNA) where: Base-Base interactions energy: -379.595 where: short stacking energy: -142.102 Base-Backbone interact. energy: -1.276 local terms energy: -133.391938 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -493.045129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.045129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860092 (E_RNA) where: Base-Base interactions energy: -362.551 where: short stacking energy: -139.004 Base-Backbone interact. energy: -0.181 local terms energy: -138.128048 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -479.632187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.632187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.207912 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -138.031 Base-Backbone interact. energy: 1.362 local terms energy: -116.281476 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -612.205257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.205257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.750547 (E_RNA) where: Base-Base interactions energy: -448.430 where: short stacking energy: -178.066 Base-Backbone interact. energy: -0.001 local terms energy: -164.319463 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -602.561184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.561184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.055337 (E_RNA) where: Base-Base interactions energy: -443.901 where: short stacking energy: -177.121 Base-Backbone interact. energy: -0.047 local terms energy: -159.106941 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -50.865 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -596.223566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.223566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625748 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.018 local terms energy: -161.646797 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -591.382042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.610450 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.003 local terms energy: -160.691933 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -547.934206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.934206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.581230 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -149.399 Base-Backbone interact. energy: 2.054 local terms energy: -148.252685 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -568.974856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.974856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138623 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.016 local terms energy: -144.966735 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -573.840345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.183171 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.570 local terms energy: -155.445237 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -501.891540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.891540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706296 (E_RNA) where: Base-Base interactions energy: -365.886 where: short stacking energy: -131.343 Base-Backbone interact. energy: 1.474 local terms energy: -138.294686 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -38.626 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -493.747224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.747224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.388203 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -131.918 Base-Backbone interact. energy: -0.672 local terms energy: -120.855502 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -37.264 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -484.077516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.077516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.688276 (E_RNA) where: Base-Base interactions energy: -362.308 where: short stacking energy: -123.817 Base-Backbone interact. energy: 0.114 local terms energy: -122.494020 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -34.334 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -605.670108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.670108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.994786 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.001 local terms energy: -166.361256 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -604.778411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.778411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.936951 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.004 local terms energy: -162.820237 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -605.309228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.309228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.475033 (E_RNA) where: Base-Base interactions energy: -437.173 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.001 local terms energy: -168.413000 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -588.085950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.085950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904628 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -166.336 Base-Backbone interact. energy: -0.002 local terms energy: -163.766106 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -52.425 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: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -578.335310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809506 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.004 local terms energy: -147.864903 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -47.329 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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -555.177787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468028 (E_RNA) where: Base-Base interactions energy: -412.806 where: short stacking energy: -158.057 Base-Backbone interact. energy: 2.236 local terms energy: -144.897894 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -577.015178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.015178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.192351 (E_RNA) where: Base-Base interactions energy: -432.402 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.004 local terms energy: -144.786600 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -503.437964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.437964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.850991 (E_RNA) where: Base-Base interactions energy: -373.125 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.279 local terms energy: -130.446894 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -500.055889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.055889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.839585 (E_RNA) where: Base-Base interactions energy: -375.449 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.743 local terms energy: -128.527622 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.879 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -474.956251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.956251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.368862 (E_RNA) where: Base-Base interactions energy: -345.188 where: short stacking energy: -130.381 Base-Backbone interact. energy: 0.883 local terms energy: -135.063689 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 4.413 (S_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: 175 Temperature: 0.900000 Total energy: -606.355382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532306 (E_RNA) where: Base-Base interactions energy: -442.129 where: short stacking energy: -175.968 Base-Backbone interact. energy: -0.000 local terms energy: -164.403386 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -605.404943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.404943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.735883 (E_RNA) where: Base-Base interactions energy: -447.025 where: short stacking energy: -175.568 Base-Backbone interact. energy: -0.076 local terms energy: -158.635345 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -601.403236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.403236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604716 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.000 local terms energy: -163.744010 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.495 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: 175 Temperature: 1.050000 Total energy: -594.154838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.154838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304528 (E_RNA) where: Base-Base interactions energy: -431.495 where: short stacking energy: -166.748 Base-Backbone interact. energy: -0.000 local terms energy: -162.939248 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -581.055582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.441446 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.041 local terms energy: -149.860749 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -584.195962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.391885 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.041 local terms energy: -148.979109 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -526.556465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.556465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.065342 (E_RNA) where: Base-Base interactions energy: -389.990 where: short stacking energy: -141.145 Base-Backbone interact. energy: 1.884 local terms energy: -138.959920 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -482.052270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.052270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.776067 (E_RNA) where: Base-Base interactions energy: -361.879 where: short stacking energy: -138.183 Base-Backbone interact. energy: 0.542 local terms energy: -129.281184 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -487.804968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.804968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.755216 (E_RNA) where: Base-Base interactions energy: -364.545 where: short stacking energy: -137.712 Base-Backbone interact. energy: 1.542 local terms energy: -128.751828 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 3.950 (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: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -477.212559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.212559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.855540 (E_RNA) where: Base-Base interactions energy: -352.238 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.774 local terms energy: -127.843656 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -611.837407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.837407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.135417 (E_RNA) where: Base-Base interactions energy: -446.028 where: short stacking energy: -179.092 Base-Backbone interact. energy: -0.003 local terms energy: -166.104959 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -51.830 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: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -599.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.803338 (E_RNA) where: Base-Base interactions energy: -444.064 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.001 local terms energy: -155.738131 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.698 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: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -599.584618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.721365 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.001 local terms energy: -163.824998 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -593.496755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032631 (E_RNA) where: Base-Base interactions energy: -434.786 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.000 local terms energy: -159.881920 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -588.639278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.639278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057804 (E_RNA) where: Base-Base interactions energy: -422.325 where: short stacking energy: -167.785 Base-Backbone interact. energy: -0.246 local terms energy: -166.486503 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -52.573 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -584.278695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.278695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480190 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.046 local terms energy: -157.632864 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -49.007 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: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -497.164833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.164833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.657417 (E_RNA) where: Base-Base interactions energy: -367.070 where: short stacking energy: -131.811 Base-Backbone interact. energy: -0.814 local terms energy: -134.016541 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -521.806346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.806346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.536024 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -149.141 Base-Backbone interact. energy: 1.301 local terms energy: -130.680017 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -498.904014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.904014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.576372 (E_RNA) where: Base-Base interactions energy: -377.546 where: short stacking energy: -140.642 Base-Backbone interact. energy: 1.596 local terms energy: -123.626724 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -481.340408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.340408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.161408 (E_RNA) where: Base-Base interactions energy: -355.202 where: short stacking energy: -138.026 Base-Backbone interact. energy: 0.636 local terms energy: -131.595473 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -608.196107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.196107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.428833 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.002 local terms energy: -168.137286 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -603.623129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.623129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.932246 (E_RNA) where: Base-Base interactions energy: -439.442 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.001 local terms energy: -164.490070 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -588.362995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586518 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.001 local terms energy: -155.910085 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -593.351915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.570594 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.000 local terms energy: -167.068607 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -584.092737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.092737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467308 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -162.913 Base-Backbone interact. energy: -0.002 local terms energy: -156.143727 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -577.422634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.422634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.055642 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.000 local terms energy: -151.489382 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -505.818977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.818977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.985036 (E_RNA) where: Base-Base interactions energy: -381.552 where: short stacking energy: -143.453 Base-Backbone interact. energy: 1.509 local terms energy: -129.137285 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -504.255141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.255141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.350157 (E_RNA) where: Base-Base interactions energy: -368.608 where: short stacking energy: -135.753 Base-Backbone interact. energy: 0.528 local terms energy: -137.269701 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -41.632 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -490.976263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.976263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.011978 (E_RNA) where: Base-Base interactions energy: -367.604 where: short stacking energy: -132.967 Base-Backbone interact. energy: 1.304 local terms energy: -126.711568 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -481.194472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.194472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.933425 (E_RNA) where: Base-Base interactions energy: -364.885 where: short stacking energy: -132.414 Base-Backbone interact. energy: -0.583 local terms energy: -124.508002 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -610.439467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.439467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.834337 (E_RNA) where: Base-Base interactions energy: -443.261 where: short stacking energy: -172.513 Base-Backbone interact. energy: -0.001 local terms energy: -167.572437 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -597.618037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.618037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.855867 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.006 local terms energy: -163.710855 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -597.598630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.598630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.776796 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.001 local terms energy: -158.748217 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -585.363532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.363532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660743 (E_RNA) where: Base-Base interactions energy: -435.527 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.170 local terms energy: -152.058520 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -587.570233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984205 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.003 local terms energy: -155.895599 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -571.913617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.913617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145229 (E_RNA) where: Base-Base interactions energy: -421.761 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.025 local terms energy: -150.359573 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -520.015753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.015753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.058876 (E_RNA) where: Base-Base interactions energy: -378.788 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.399 local terms energy: -142.871768 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 2.043 (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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -525.774426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.774426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.561317 (E_RNA) where: Base-Base interactions energy: -393.798 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.047 local terms energy: -132.716311 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -38.969 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: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -510.878906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.878906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.688177 (E_RNA) where: Base-Base interactions energy: -378.305 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.012 local terms energy: -133.370607 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.080 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: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -481.891766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.891766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.427765 (E_RNA) where: Base-Base interactions energy: -365.139 where: short stacking energy: -141.508 Base-Backbone interact. energy: 3.814 local terms energy: -122.103001 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -605.030147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.030147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.201928 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -172.151 Base-Backbone interact. energy: -0.001 local terms energy: -159.446910 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -603.929509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.929509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.212521 (E_RNA) where: Base-Base interactions energy: -439.049 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.000 local terms energy: -165.163499 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -611.141673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.141673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.378265 (E_RNA) where: Base-Base interactions energy: -443.656 where: short stacking energy: -175.748 Base-Backbone interact. energy: -0.000 local terms energy: -167.721646 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -586.510621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.639088 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -163.911 Base-Backbone interact. energy: -0.142 local terms energy: -157.602421 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.271 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: 179 Temperature: 1.100000 Total energy: -578.108341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.108341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.518789 (E_RNA) where: Base-Base interactions energy: -421.451 where: short stacking energy: -162.540 Base-Backbone interact. energy: -0.007 local terms energy: -158.326044 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -578.750664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.750664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106115 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.002 local terms energy: -148.125333 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -520.453545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.453545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672045 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -143.847 Base-Backbone interact. energy: 1.437 local terms energy: -142.965036 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 1.219 (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: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -511.187201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.187201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.685223 (E_RNA) where: Base-Base interactions energy: -388.313 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.574 local terms energy: -122.798537 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -496.040108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.040108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.297433 (E_RNA) where: Base-Base interactions energy: -371.228 where: short stacking energy: -141.779 Base-Backbone interact. energy: 0.583 local terms energy: -128.653075 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -471.064067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.064067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.282831 (E_RNA) where: Base-Base interactions energy: -353.958 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.270 local terms energy: -118.055277 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -613.687411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.687411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.868198 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.000 local terms energy: -169.564047 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.699 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: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -606.614493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918264 (E_RNA) where: Base-Base interactions energy: -443.353 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.000 local terms energy: -163.564901 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -596.383470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.383470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.920252 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.001 local terms energy: -169.105044 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -53.792 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -598.465070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.465070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750578 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -170.006 Base-Backbone interact. energy: -0.003 local terms energy: -158.830407 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -571.304781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.681488 (E_RNA) where: Base-Base interactions energy: -428.671 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.001 local terms energy: -143.009647 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -564.277945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.277945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.680970 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.285 local terms energy: -147.305997 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -48.551 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: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -516.579211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.579211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371386 (E_RNA) where: Base-Base interactions energy: -381.442 where: short stacking energy: -140.118 Base-Backbone interact. energy: -0.144 local terms energy: -136.285969 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -510.350676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.350676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.844012 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -140.863 Base-Backbone interact. energy: -1.326 local terms energy: -123.535084 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -506.450321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.450321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.185074 (E_RNA) where: Base-Base interactions energy: -389.949 where: short stacking energy: -142.992 Base-Backbone interact. energy: 0.637 local terms energy: -119.135030 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -477.281814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.281814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.306756 (E_RNA) where: Base-Base interactions energy: -350.568 where: short stacking energy: -138.599 Base-Backbone interact. energy: 0.216 local terms energy: -129.954360 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -609.183074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.183074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.320405 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.004 local terms energy: -166.732955 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.131 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: 181 Temperature: 0.950000 Total energy: -598.403083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.628586 (E_RNA) where: Base-Base interactions energy: -431.572 where: short stacking energy: -165.727 Base-Backbone interact. energy: -0.001 local terms energy: -167.055487 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -49.776 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: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -600.362179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.362179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679111 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.002 local terms energy: -165.756095 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -584.868154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.868154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.177270 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.003 local terms energy: -152.473995 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -48.331 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -596.199512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.199512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482337 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.279 local terms energy: -158.335008 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.658 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -535.996462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.573321 (E_RNA) where: Base-Base interactions energy: -393.177 where: short stacking energy: -147.548 Base-Backbone interact. energy: 0.115 local terms energy: -144.307588 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -563.455258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662857 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.001 local terms energy: -150.077825 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -51.819 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -522.112540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.112540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584772 (E_RNA) where: Base-Base interactions energy: -384.583 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.599 local terms energy: -137.403222 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -481.182535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.182535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.791698 (E_RNA) where: Base-Base interactions energy: -367.603 where: short stacking energy: -137.168 Base-Backbone interact. energy: -1.762 local terms energy: -113.427033 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -492.390681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.390681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.099099 (E_RNA) where: Base-Base interactions energy: -366.146 where: short stacking energy: -130.325 Base-Backbone interact. energy: 0.276 local terms energy: -130.229982 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 3.708 (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: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -607.822691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.822691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.126021 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.001 local terms energy: -169.439797 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -52.629 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: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -597.963819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.963819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.352888 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.006 local terms energy: -167.821347 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -52.464 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: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -589.181675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.181675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.514841 (E_RNA) where: Base-Base interactions energy: -439.332 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.006 local terms energy: -150.176477 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -591.394098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.394098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.828008 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.001 local terms energy: -161.300723 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -582.474371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.474371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.545355 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.002 local terms energy: -147.802405 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -49.301 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -536.503911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.503911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.052468 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.238 local terms energy: -151.511446 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -509.366946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.366946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.864855 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -139.765 Base-Backbone interact. energy: 0.270 local terms energy: -130.885878 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 2.498 (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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -571.247449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.247449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.552866 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.156 local terms energy: -152.609598 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.716 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: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -486.392130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.392130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.839440 (E_RNA) where: Base-Base interactions energy: -368.421 where: short stacking energy: -134.075 Base-Backbone interact. energy: -0.257 local terms energy: -122.161429 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -486.110517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.110517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.118351 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -136.444 Base-Backbone interact. energy: 0.798 local terms energy: -130.835767 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -604.099667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.099667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.405028 (E_RNA) where: Base-Base interactions energy: -446.512 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.001 local terms energy: -157.892489 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.305 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -607.768747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.768747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.827594 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.001 local terms energy: -165.081959 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -594.185166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.185166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.343906 (E_RNA) where: Base-Base interactions energy: -434.755 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.001 local terms energy: -159.588268 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -598.240740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.240740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.618298 (E_RNA) where: Base-Base interactions energy: -435.269 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.006 local terms energy: -163.343753 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -52.548 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: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -583.974141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.974141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.294620 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -170.880 Base-Backbone interact. energy: -0.002 local terms energy: -154.739170 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -539.292447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.292447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.950516 (E_RNA) where: Base-Base interactions energy: -397.977 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.134 local terms energy: -144.200764 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -527.003658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.003658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.987795 (E_RNA) where: Base-Base interactions energy: -385.657 where: short stacking energy: -145.778 Base-Backbone interact. energy: -2.564 local terms energy: -139.766145 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -40.812 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -561.559027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.559027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.817636 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.002 local terms energy: -151.576947 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -499.140740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.140740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.110490 (E_RNA) where: Base-Base interactions energy: -368.538 where: short stacking energy: -129.794 Base-Backbone interact. energy: 0.352 local terms energy: -131.925229 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -481.030098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.030098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.715388 (E_RNA) where: Base-Base interactions energy: -360.440 where: short stacking energy: -131.339 Base-Backbone interact. energy: 0.720 local terms energy: -121.995267 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -37.289 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: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -607.502407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.502407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.532594 (E_RNA) where: Base-Base interactions energy: -446.573 where: short stacking energy: -175.650 Base-Backbone interact. energy: -0.163 local terms energy: -160.796816 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -51.349 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -610.144244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.144244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.289098 (E_RNA) where: Base-Base interactions energy: -441.368 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.001 local terms energy: -168.919829 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -592.513508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.513508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.070643 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -170.218 Base-Backbone interact. energy: -0.001 local terms energy: -159.464771 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.642 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -597.581577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.581577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074922 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.001 local terms energy: -157.707057 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -580.129978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.129978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.542862 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.284 local terms energy: -152.591052 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -514.376685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.376685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.194680 (E_RNA) where: Base-Base interactions energy: -375.055 where: short stacking energy: -137.884 Base-Backbone interact. energy: 0.101 local terms energy: -140.241453 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -571.882626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.882626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.319037 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.005 local terms energy: -155.621917 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -516.342733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.342733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.604101 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -146.354 Base-Backbone interact. energy: 0.680 local terms energy: -126.125357 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -506.944223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.944223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.635400 (E_RNA) where: Base-Base interactions energy: -381.371 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.788 local terms energy: -125.476113 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -480.360276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.360276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.900463 (E_RNA) where: Base-Base interactions energy: -358.129 where: short stacking energy: -129.746 Base-Backbone interact. energy: -0.489 local terms energy: -122.281837 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -36.692 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: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -610.592226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.592226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.677703 (E_RNA) where: Base-Base interactions energy: -448.656 where: short stacking energy: -175.596 Base-Backbone interact. energy: -0.578 local terms energy: -161.444003 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -602.230679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.230679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.407739 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -171.234 Base-Backbone interact. energy: -0.003 local terms energy: -160.677082 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -595.228657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.228657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733739 (E_RNA) where: Base-Base interactions energy: -437.877 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.122 local terms energy: -157.734787 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -52.512 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: 185 Temperature: 1.050000 Total energy: -597.265905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.265905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627645 (E_RNA) where: Base-Base interactions energy: -434.849 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.001 local terms energy: -162.778544 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -580.698519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.025524 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.015 local terms energy: -154.774867 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -571.391137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.391137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.666527 (E_RNA) where: Base-Base interactions energy: -420.849 where: short stacking energy: -160.536 Base-Backbone interact. energy: 0.975 local terms energy: -151.792777 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -512.386261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.386261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.502785 (E_RNA) where: Base-Base interactions energy: -392.325 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.260 local terms energy: -120.040460 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -471.082709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.082709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.033850 (E_RNA) where: Base-Base interactions energy: -353.129 where: short stacking energy: -136.381 Base-Backbone interact. energy: 0.345 local terms energy: -119.249211 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -501.226380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.226380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.077825 (E_RNA) where: Base-Base interactions energy: -367.358 where: short stacking energy: -127.819 Base-Backbone interact. energy: -1.228 local terms energy: -133.491339 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -465.899811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.899811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.926762 (E_RNA) where: Base-Base interactions energy: -347.241 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.306 local terms energy: -122.379362 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 4.027 (S_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: 186 Temperature: 0.900000 Total energy: -607.054696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.054696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.318892 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.006 local terms energy: -170.689370 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -52.874 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: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -605.036506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.554874 (E_RNA) where: Base-Base interactions energy: -443.535 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.042 local terms energy: -161.977944 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -600.707040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.707040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.942204 (E_RNA) where: Base-Base interactions energy: -443.510 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.290 local terms energy: -157.141617 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -580.789923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.193870 (E_RNA) where: Base-Base interactions energy: -435.027 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.002 local terms energy: -146.164836 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -51.823 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: 186 Temperature: 1.100000 Total energy: -580.349358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.636718 (E_RNA) where: Base-Base interactions energy: -431.013 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.170 local terms energy: -149.453630 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -51.628 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: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -570.993872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.993872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181440 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.002 local terms energy: -145.402863 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -497.350446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.350446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.844501 (E_RNA) where: Base-Base interactions energy: -359.811 where: short stacking energy: -136.505 Base-Backbone interact. energy: -0.276 local terms energy: -138.756971 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -490.518107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.518107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.226854 (E_RNA) where: Base-Base interactions energy: -370.553 where: short stacking energy: -131.330 Base-Backbone interact. energy: 0.527 local terms energy: -121.200652 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -483.642281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.642281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.405214 (E_RNA) where: Base-Base interactions energy: -359.424 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.407 local terms energy: -126.574000 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -472.583035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.583035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.546947 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -135.847 Base-Backbone interact. energy: -1.047 local terms energy: -125.375792 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.885 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -608.507958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.507958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553635 (E_RNA) where: Base-Base interactions energy: -444.282 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.003 local terms energy: -164.268803 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -49.409 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: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -597.260197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.260197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.412159 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.001 local terms energy: -162.414850 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.849 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: 187 Temperature: 1.000000 Total energy: -590.488545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.488545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.079776 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.565 local terms energy: -156.671218 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.866 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: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -595.835643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.835643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.332927 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.002 local terms energy: -155.811263 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -50.127 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: 187 Temperature: 1.100000 Total energy: -578.766235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.051023 (E_RNA) where: Base-Base interactions energy: -429.112 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.001 local terms energy: -149.937878 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -47.877 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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -577.731667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.731667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.957570 (E_RNA) where: Base-Base interactions energy: -434.851 where: short stacking energy: -166.974 Base-Backbone interact. energy: -0.004 local terms energy: -143.103182 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -503.295628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.295628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.388527 (E_RNA) where: Base-Base interactions energy: -380.136 where: short stacking energy: -142.846 Base-Backbone interact. energy: 1.025 local terms energy: -125.277564 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -505.668685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.668685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.757465 (E_RNA) where: Base-Base interactions energy: -378.509 where: short stacking energy: -141.500 Base-Backbone interact. energy: -1.052 local terms energy: -128.195896 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -481.329417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.329417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.250494 (E_RNA) where: Base-Base interactions energy: -352.203 where: short stacking energy: -129.762 Base-Backbone interact. energy: 4.172 local terms energy: -136.219123 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 2.921 (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: 187 Temperature: 1.350000 Total energy: -504.348392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.348392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.464916 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -145.753 Base-Backbone interact. energy: 2.279 local terms energy: -126.642585 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -40.285 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -616.228476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.228476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.422886 (E_RNA) where: Base-Base interactions energy: -445.104 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.003 local terms energy: -171.315575 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -52.378 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: 188 Temperature: 0.950000 Total energy: -604.609950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.609950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.075222 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.044 local terms energy: -161.587105 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -595.047327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312514 (E_RNA) where: Base-Base interactions energy: -435.305 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.004 local terms energy: -160.002937 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -50.497 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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -593.402881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.402881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.585342 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.122 local terms energy: -165.317288 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -578.058957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.151241 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.007 local terms energy: -145.613616 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -50.143 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: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -571.773102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.773102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.043962 (E_RNA) where: Base-Base interactions energy: -419.788 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.000 local terms energy: -152.255287 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -49.856 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -524.265177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.265177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.544878 (E_RNA) where: Base-Base interactions energy: -383.996 where: short stacking energy: -140.314 Base-Backbone interact. energy: -1.483 local terms energy: -139.066029 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -38.869 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: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -508.207780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.207780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.556942 (E_RNA) where: Base-Base interactions energy: -379.098 where: short stacking energy: -138.744 Base-Backbone interact. energy: 1.145 local terms energy: -131.604460 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -516.367748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.367748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.006144 (E_RNA) where: Base-Base interactions energy: -403.606 where: short stacking energy: -149.661 Base-Backbone interact. energy: 2.319 local terms energy: -117.031823 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -492.234749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.234749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.573603 (E_RNA) where: Base-Base interactions energy: -368.037 where: short stacking energy: -133.065 Base-Backbone interact. energy: 0.745 local terms energy: -127.281435 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -34.131 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -615.425539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.425539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.701655 (E_RNA) where: Base-Base interactions energy: -450.544 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.000 local terms energy: -165.157368 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -605.744426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.936568 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.001 local terms energy: -161.096636 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.575 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: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -587.678784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.070999 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.001 local terms energy: -158.052855 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -49.755 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: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -586.385899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.385899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.748141 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.001 local terms energy: -154.241759 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -584.455140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.072736 (E_RNA) where: Base-Base interactions energy: -427.310 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.077 local terms energy: -157.686454 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -48.736 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: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -538.451483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.451483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.699748 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -154.870 Base-Backbone interact. energy: 3.773 local terms energy: -130.619144 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -40.371 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: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -569.242055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387628 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.042 local terms energy: -148.218579 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -492.378025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.378025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263530 (E_RNA) where: Base-Base interactions energy: -372.156 where: short stacking energy: -135.682 Base-Backbone interact. energy: 0.506 local terms energy: -122.614026 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -498.141547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.141547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.669219 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.531 local terms energy: -118.480356 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -467.552253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.552253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.383666 (E_RNA) where: Base-Base interactions energy: -360.597 where: short stacking energy: -130.762 Base-Backbone interact. energy: 0.720 local terms energy: -108.506902 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -614.918163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.918163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.918609 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.002 local terms energy: -171.536759 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -613.154293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.154293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426385 (E_RNA) where: Base-Base interactions energy: -443.183 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.001 local terms energy: -170.242451 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -593.849963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.849963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546647 (E_RNA) where: Base-Base interactions energy: -425.950 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.001 local terms energy: -168.594967 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -51.190 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -592.537233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.537233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.999007 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.002 local terms energy: -159.760469 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.240 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -572.294047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.294047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.439376 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.006 local terms energy: -146.462418 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -537.843904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.843904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644171 (E_RNA) where: Base-Base interactions energy: -402.262 where: short stacking energy: -151.418 Base-Backbone interact. energy: 0.392 local terms energy: -136.871582 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -566.170707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.170707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810313 (E_RNA) where: Base-Base interactions energy: -413.271 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.002 local terms energy: -153.537939 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -508.427017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.427017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.044094 (E_RNA) where: Base-Base interactions energy: -380.422 where: short stacking energy: -137.762 Base-Backbone interact. energy: 3.450 local terms energy: -135.071635 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -500.211800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.211800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.905056 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.727 local terms energy: -118.296020 where: bonds (distance) C4'-P energy: -9.341 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -471.927201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.927201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.136101 (E_RNA) where: Base-Base interactions energy: -359.244 where: short stacking energy: -135.955 Base-Backbone interact. energy: 0.669 local terms energy: -115.561305 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -615.540277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.540277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.206989 (E_RNA) where: Base-Base interactions energy: -443.424 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.000 local terms energy: -172.782818 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.855 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: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -601.190881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.500662 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.037 local terms energy: -163.807791 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -595.605655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.605655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.878517 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.001 local terms energy: -158.740051 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -591.431475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.431475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.626341 (E_RNA) where: Base-Base interactions energy: -436.429 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.004 local terms energy: -155.193193 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.835 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: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -586.583568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.715577 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.156 local terms energy: -157.128306 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -572.116826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.116826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.222100 (E_RNA) where: Base-Base interactions energy: -426.513 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.008 local terms energy: -145.700965 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.558 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -530.329350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.329350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.649382 (E_RNA) where: Base-Base interactions energy: -400.322 where: short stacking energy: -149.432 Base-Backbone interact. energy: 3.826 local terms energy: -134.152856 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -42.043 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: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -508.552620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.552620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.445231 (E_RNA) where: Base-Base interactions energy: -375.300 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.907 local terms energy: -133.824815 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -473.085030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.085030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.155101 (E_RNA) where: Base-Base interactions energy: -353.534 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.518 local terms energy: -121.103120 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -487.556976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.556976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.420124 (E_RNA) where: Base-Base interactions energy: -372.355 where: short stacking energy: -142.433 Base-Backbone interact. energy: -0.357 local terms energy: -116.708249 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -611.277472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.277472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.787881 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.180 local terms energy: -167.264071 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -603.254904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.254904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.392927 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.001 local terms energy: -160.856491 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -599.832571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344249 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.002 local terms energy: -166.219423 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -48.513 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: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -584.725489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.725489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.847246 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.001 local terms energy: -147.528693 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -50.496 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: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -573.585574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.763025 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.005 local terms energy: -152.075432 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -587.211996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.211996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385606 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.001 local terms energy: -158.136562 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -506.340661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.340661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.721421 (E_RNA) where: Base-Base interactions energy: -376.479 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.825 local terms energy: -132.417435 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -515.799478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.799478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.783094 (E_RNA) where: Base-Base interactions energy: -390.085 where: short stacking energy: -144.719 Base-Backbone interact. energy: 1.396 local terms energy: -128.094168 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -37.386 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: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -488.850000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.073202 (E_RNA) where: Base-Base interactions energy: -369.729 where: short stacking energy: -131.704 Base-Backbone interact. energy: -0.819 local terms energy: -119.525110 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -463.000885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.000885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.011145 (E_RNA) where: Base-Base interactions energy: -338.127 where: short stacking energy: -125.778 Base-Backbone interact. energy: 0.639 local terms energy: -129.225841 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -615.165125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.165125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.273626 (E_RNA) where: Base-Base interactions energy: -442.576 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.001 local terms energy: -172.695998 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -52.245 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -601.773529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.773529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379466 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.002 local terms energy: -166.823524 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -50.593 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: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -595.809777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.871053 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.001 local terms energy: -165.780392 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -589.030981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.030981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331298 (E_RNA) where: Base-Base interactions energy: -432.202 where: short stacking energy: -171.510 Base-Backbone interact. energy: -0.130 local terms energy: -156.999349 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -591.079217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.079217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.194153 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.001 local terms energy: -156.387247 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -50.505 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -571.923010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.923010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.975560 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.001 local terms energy: -149.009902 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.572 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -521.849133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.849133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.079949 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -143.187 Base-Backbone interact. energy: -1.308 local terms energy: -128.581788 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -524.146847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.146847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.627357 (E_RNA) where: Base-Base interactions energy: -381.275 where: short stacking energy: -138.646 Base-Backbone interact. energy: 2.714 local terms energy: -146.065666 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -490.574700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.574700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.033884 (E_RNA) where: Base-Base interactions energy: -369.397 where: short stacking energy: -139.320 Base-Backbone interact. energy: 1.927 local terms energy: -124.563885 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -35.961 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: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -462.899992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.899992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.504774 (E_RNA) where: Base-Base interactions energy: -348.931 where: short stacking energy: -129.284 Base-Backbone interact. energy: 4.418 local terms energy: -118.991749 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -36.536 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -610.729048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.729048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.062226 (E_RNA) where: Base-Base interactions energy: -450.335 where: short stacking energy: -175.833 Base-Backbone interact. energy: 1.152 local terms energy: -161.878967 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -607.501030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.501030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.850944 (E_RNA) where: Base-Base interactions energy: -452.885 where: short stacking energy: -176.479 Base-Backbone interact. energy: 3.001 local terms energy: -157.966760 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -52.155 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: 194 Temperature: 1.000000 Total energy: -594.940456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.940456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164048 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.007 local terms energy: -161.563958 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -580.656041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.656041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076647 (E_RNA) where: Base-Base interactions energy: -423.825 where: short stacking energy: -162.260 Base-Backbone interact. energy: -0.062 local terms energy: -157.189788 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -577.510921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.510921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.896963 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.002 local terms energy: -151.650227 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -575.089491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.089491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.615922 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.002 local terms energy: -150.209143 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -521.091847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.091847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.406699 (E_RNA) where: Base-Base interactions energy: -392.429 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.287 local terms energy: -128.703668 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -517.641331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.641331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.640426 (E_RNA) where: Base-Base interactions energy: -393.321 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.537 local terms energy: -124.783156 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.999 (S_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: 194 Temperature: 1.300000 Total energy: -483.887696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.887696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.335260 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -135.593 Base-Backbone interact. energy: -1.042 local terms energy: -124.484190 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -37.489 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -487.532588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.532588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.587983 (E_RNA) where: Base-Base interactions energy: -360.884 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.277 local terms energy: -130.426915 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -615.590232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.590232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.847776 (E_RNA) where: Base-Base interactions energy: -446.292 where: short stacking energy: -174.110 Base-Backbone interact. energy: -0.122 local terms energy: -169.433715 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -51.315 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -606.179780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.179780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.447003 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -174.753 Base-Backbone interact. energy: -0.002 local terms energy: -158.705131 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -600.679605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.679605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.026668 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.009 local terms energy: -165.504550 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -595.557068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.979494 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.042 local terms energy: -166.217997 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -50.593 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: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -574.462500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.462500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107366 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.192 local terms energy: -150.115408 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -578.550680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.550680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.913463 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -169.995 Base-Backbone interact. energy: -0.085 local terms energy: -149.636543 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -47.210 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -530.886877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.886877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.760163 (E_RNA) where: Base-Base interactions energy: -399.076 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.329 local terms energy: -132.355761 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -495.261192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.261192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.453462 (E_RNA) where: Base-Base interactions energy: -367.051 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.189 local terms energy: -131.213360 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -501.277014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.277014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.382166 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -136.553 Base-Backbone interact. energy: 1.207 local terms energy: -135.230304 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -466.965882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.965882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.963578 (E_RNA) where: Base-Base interactions energy: -359.525 where: short stacking energy: -134.404 Base-Backbone interact. energy: 0.487 local terms energy: -110.925770 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -612.494068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.494068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.645609 (E_RNA) where: Base-Base interactions energy: -443.664 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.000 local terms energy: -168.981799 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -50.841 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: 196 Temperature: 0.950000 Total energy: -604.442708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.652935 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.212 local terms energy: -164.795867 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.236529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.236529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.688551 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.005 local terms energy: -157.405991 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.754 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -594.711444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.990094 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.173 local terms energy: -157.851073 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -582.909881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.909881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182753 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.004 local terms energy: -160.347358 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -560.278120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.278120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.914044 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.008 local terms energy: -157.277691 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.271 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -522.929140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.929140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.186744 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -143.891 Base-Backbone interact. energy: 1.812 local terms energy: -143.156453 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -39.740 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -491.671023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.671023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.775154 (E_RNA) where: Base-Base interactions energy: -370.254 where: short stacking energy: -133.852 Base-Backbone interact. energy: 3.270 local terms energy: -125.957372 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -488.419514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.419514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.862227 (E_RNA) where: Base-Base interactions energy: -367.774 where: short stacking energy: -135.268 Base-Backbone interact. energy: 0.977 local terms energy: -124.065646 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -495.167579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.167579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.489941 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.666 local terms energy: -136.770760 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -606.095984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.095984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192888 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.123 local terms energy: -164.425681 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -608.022921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.022921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145647 (E_RNA) where: Base-Base interactions energy: -438.318 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.000 local terms energy: -169.827367 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -598.120947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.120947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427010 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -171.639 Base-Backbone interact. energy: -0.003 local terms energy: -159.267625 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -48.932 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: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -579.008093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.295558 (E_RNA) where: Base-Base interactions energy: -431.539 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.042 local terms energy: -147.714086 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.408 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: 197 Temperature: 1.100000 Total energy: -588.405867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572593 (E_RNA) where: Base-Base interactions energy: -423.973 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.041 local terms energy: -164.558666 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -572.075992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.075992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.567788 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.002 local terms energy: -149.592486 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -48.922 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: 197 Temperature: 1.200000 Total energy: -514.892463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.892463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728930 (E_RNA) where: Base-Base interactions energy: -380.678 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.494 local terms energy: -134.556093 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -493.142127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.142127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.268122 (E_RNA) where: Base-Base interactions energy: -371.570 where: short stacking energy: -135.567 Base-Backbone interact. energy: 9.809 local terms energy: -134.945193 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -479.712470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.712470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.698484 (E_RNA) where: Base-Base interactions energy: -362.006 where: short stacking energy: -133.610 Base-Backbone interact. energy: -0.662 local terms energy: -119.623785 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -497.829081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.678556 (E_RNA) where: Base-Base interactions energy: -364.444 where: short stacking energy: -138.227 Base-Backbone interact. energy: 1.220 local terms energy: -135.454399 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -40.937 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: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -614.294946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.294946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.359001 (E_RNA) where: Base-Base interactions energy: -446.839 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.001 local terms energy: -167.519772 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -52.113 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: 198 Temperature: 0.950000 Total energy: -606.656983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.656983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.758382 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.215 local terms energy: -164.329167 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -589.426939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.426939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.643436 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.001 local terms energy: -150.331329 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -591.491942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.122613 (E_RNA) where: Base-Base interactions energy: -428.044 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.000 local terms energy: -164.078312 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -580.875017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946092 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.005 local terms energy: -158.498293 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -49.668 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: 198 Temperature: 1.150000 Total energy: -569.402724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.402724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.599344 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.003 local terms energy: -147.328032 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -508.344673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.344673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.925226 (E_RNA) where: Base-Base interactions energy: -365.602 where: short stacking energy: -132.023 Base-Backbone interact. energy: -0.149 local terms energy: -144.091518 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -515.775555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.775555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.966790 (E_RNA) where: Base-Base interactions energy: -390.274 where: short stacking energy: -145.290 Base-Backbone interact. energy: 6.051 local terms energy: -135.744504 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 4.191 (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: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -510.381663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.381663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.504886 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -142.330 Base-Backbone interact. energy: 0.822 local terms energy: -131.478165 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -469.516978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.516978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.914961 (E_RNA) where: Base-Base interactions energy: -360.910 where: short stacking energy: -129.635 Base-Backbone interact. energy: -0.037 local terms energy: -114.575279 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -620.350181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.350181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.358578 (E_RNA) where: Base-Base interactions energy: -451.650 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.003 local terms energy: -168.705552 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -612.152084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.152084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.221895 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.175 local terms energy: -165.274642 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -49.704 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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -593.786299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.786299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259400 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -172.360 Base-Backbone interact. energy: -0.043 local terms energy: -155.125242 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.482 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: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -592.420151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.420151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.584160 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -167.453 Base-Backbone interact. energy: -0.126 local terms energy: -157.660078 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -588.051438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.051438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.130735 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.000 local terms energy: -160.361974 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.600 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -571.629147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.629147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764827 (E_RNA) where: Base-Base interactions energy: -417.843 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.001 local terms energy: -153.920915 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -507.318492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.318492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.498319 (E_RNA) where: Base-Base interactions energy: -374.980 where: short stacking energy: -131.934 Base-Backbone interact. energy: 0.223 local terms energy: -133.882098 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -517.797028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.797028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.605460 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -142.326 Base-Backbone interact. energy: 0.345 local terms energy: -130.286775 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -512.016653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.016653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.951388 (E_RNA) where: Base-Base interactions energy: -374.067 where: short stacking energy: -142.257 Base-Backbone interact. energy: -1.082 local terms energy: -138.800892 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -470.761185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.761185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468453 (E_RNA) where: Base-Base interactions energy: -364.300 where: short stacking energy: -136.892 Base-Backbone interact. energy: 1.169 local terms energy: -114.534598 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -607.024715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.024715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.119223 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -171.120 Base-Backbone interact. energy: -0.015 local terms energy: -167.493990 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -603.760874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.840835 (E_RNA) where: Base-Base interactions energy: -436.330 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.001 local terms energy: -167.510483 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -585.762391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.762391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.010302 (E_RNA) where: Base-Base interactions energy: -437.154 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.125 local terms energy: -148.730698 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -596.113364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.255935 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.001 local terms energy: -158.893677 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -572.360190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.360190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.622145 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.001 local terms energy: -146.728844 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -581.176609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.490397 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.000 local terms energy: -153.351991 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.296 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: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -528.091640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.091640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.756476 (E_RNA) where: Base-Base interactions energy: -392.142 where: short stacking energy: -146.116 Base-Backbone interact. energy: 2.122 local terms energy: -139.116710 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -497.057271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.057271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.889675 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -139.731 Base-Backbone interact. energy: 1.349 local terms energy: -138.414302 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -505.443567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.443567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861743 (E_RNA) where: Base-Base interactions energy: -375.095 where: short stacking energy: -138.315 Base-Backbone interact. energy: 0.464 local terms energy: -132.203245 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -472.752954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.752954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.651195 (E_RNA) where: Base-Base interactions energy: -346.358 where: short stacking energy: -121.905 Base-Backbone interact. energy: -0.688 local terms energy: -126.604623 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -606.834838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.834838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.160847 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.045 local terms energy: -169.755241 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.062 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -601.627689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954767 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.240 local terms energy: -161.200127 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -594.551982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.551982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.283773 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -171.977 Base-Backbone interact. energy: -0.006 local terms energy: -154.527739 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -51.845 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: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.493700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.493700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.776936 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.124 local terms energy: -165.052366 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -50.389 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: 201 Temperature: 1.100000 Total energy: -570.190548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852943 (E_RNA) where: Base-Base interactions energy: -418.100 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.003 local terms energy: -152.749546 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.228 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -583.775237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.775237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843573 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.002 local terms energy: -156.354135 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -514.391350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.391350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.993168 (E_RNA) where: Base-Base interactions energy: -387.444 where: short stacking energy: -147.724 Base-Backbone interact. energy: -1.056 local terms energy: -132.554460 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -511.652363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.652363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.428881 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -146.016 Base-Backbone interact. energy: 2.140 local terms energy: -121.549333 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -484.857183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.857183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.829646 (E_RNA) where: Base-Base interactions energy: -356.945 where: short stacking energy: -134.326 Base-Backbone interact. energy: 0.509 local terms energy: -134.557898 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -465.505115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.505115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.973748 (E_RNA) where: Base-Base interactions energy: -353.777 where: short stacking energy: -136.827 Base-Backbone interact. energy: -0.725 local terms energy: -113.471433 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -606.678535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.678535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986552 (E_RNA) where: Base-Base interactions energy: -444.692 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.005 local terms energy: -162.289415 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -49.286 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: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -604.655164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.655164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.763623 (E_RNA) where: Base-Base interactions energy: -440.621 where: short stacking energy: -167.699 Base-Backbone interact. energy: -0.000 local terms energy: -164.142392 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.855 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -594.270665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.488864 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -174.134 Base-Backbone interact. energy: -0.001 local terms energy: -156.647409 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -588.322927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.322927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.420451 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -169.867 Base-Backbone interact. energy: 0.045 local terms energy: -149.796050 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -584.366859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.366859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467994 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.156 local terms energy: -154.484425 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -576.044181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.044181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.265300 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.001 local terms energy: -148.422858 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -516.919309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.919309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.511907 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.504 local terms energy: -137.859750 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -518.058268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.058268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.577464 (E_RNA) where: Base-Base interactions energy: -398.878 where: short stacking energy: -150.218 Base-Backbone interact. energy: 3.240 local terms energy: -123.144885 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -468.342876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.342876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.881087 (E_RNA) where: Base-Base interactions energy: -344.169 where: short stacking energy: -133.622 Base-Backbone interact. energy: -2.433 local terms energy: -128.279328 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -486.253115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.253115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.268734 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.389 local terms energy: -116.725041 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -595.728455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.847567 (E_RNA) where: Base-Base interactions energy: -438.202 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.001 local terms energy: -157.644032 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.316 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -606.383990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.383990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.607671 (E_RNA) where: Base-Base interactions energy: -442.208 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.001 local terms energy: -164.397973 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -596.938445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.938445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.945030 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -173.960 Base-Backbone interact. energy: -0.000 local terms energy: -155.289525 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.453 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -589.353960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.353960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464826 (E_RNA) where: Base-Base interactions energy: -435.585 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.001 local terms energy: -153.878616 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.651 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: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -584.435163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.435163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631850 (E_RNA) where: Base-Base interactions energy: -434.490 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.000 local terms energy: -150.141521 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -587.842538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.842538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.093996 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.002 local terms energy: -157.527207 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -509.516967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.516967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.021691 (E_RNA) where: Base-Base interactions energy: -371.938 where: short stacking energy: -131.546 Base-Backbone interact. energy: 0.648 local terms energy: -138.732055 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -518.159185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.159185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.960848 (E_RNA) where: Base-Base interactions energy: -381.796 where: short stacking energy: -143.446 Base-Backbone interact. energy: 1.954 local terms energy: -140.959065 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -466.116827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.116827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.242481 (E_RNA) where: Base-Base interactions energy: -343.758 where: short stacking energy: -125.008 Base-Backbone interact. energy: -0.467 local terms energy: -127.017001 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -474.211632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.211632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.107348 (E_RNA) where: Base-Base interactions energy: -351.149 where: short stacking energy: -130.630 Base-Backbone interact. energy: -0.650 local terms energy: -123.368096 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.896 (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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -610.993869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.993869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.127051 (E_RNA) where: Base-Base interactions energy: -450.278 where: short stacking energy: -178.168 Base-Backbone interact. energy: -0.078 local terms energy: -160.770300 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -607.465320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.465320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.591215 (E_RNA) where: Base-Base interactions energy: -443.048 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.003 local terms energy: -164.540431 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -605.589565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.589565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.791585 (E_RNA) where: Base-Base interactions energy: -445.528 where: short stacking energy: -176.190 Base-Backbone interact. energy: -0.126 local terms energy: -160.137432 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -596.059893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.059893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.136904 (E_RNA) where: Base-Base interactions energy: -438.611 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.198 local terms energy: -157.328395 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -49.615 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: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -590.393381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.393381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.786431 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.001 local terms energy: -162.606228 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -578.258024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.619861 (E_RNA) where: Base-Base interactions energy: -426.184 where: short stacking energy: -162.773 Base-Backbone interact. energy: 0.537 local terms energy: -152.972566 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -534.328373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.328373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.869510 (E_RNA) where: Base-Base interactions energy: -396.662 where: short stacking energy: -143.185 Base-Backbone interact. energy: 2.574 local terms energy: -141.102379 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -497.520152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.520152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.468556 (E_RNA) where: Base-Base interactions energy: -375.268 where: short stacking energy: -136.509 Base-Backbone interact. energy: 1.354 local terms energy: -126.661758 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -489.872165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.872165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.478045 (E_RNA) where: Base-Base interactions energy: -368.232 where: short stacking energy: -134.101 Base-Backbone interact. energy: 0.312 local terms energy: -124.115952 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -470.944848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.944848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.190627 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -125.452 Base-Backbone interact. energy: 2.314 local terms energy: -121.943407 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -613.667340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.667340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.078176 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.460 local terms energy: -168.643633 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -601.989432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.989432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.119971 (E_RNA) where: Base-Base interactions energy: -438.295 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.002 local terms energy: -163.823771 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.372 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: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -589.834278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.476794 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.001 local terms energy: -160.992346 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.708 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: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -590.421848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.421848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733655 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.001 local terms energy: -161.990317 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.875 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: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -582.481619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.481619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.849974 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.197 local terms energy: -153.246196 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -573.355465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.355465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.537940 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.006 local terms energy: -156.641523 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -46.700 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: 205 Temperature: 1.200000 Total energy: -516.836699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.836699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.905200 (E_RNA) where: Base-Base interactions energy: -383.329 where: short stacking energy: -140.999 Base-Backbone interact. energy: 1.149 local terms energy: -142.131662 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -512.327347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.327347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.923048 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.310 local terms energy: -137.193045 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -499.720495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.720495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.500566 (E_RNA) where: Base-Base interactions energy: -379.219 where: short stacking energy: -137.836 Base-Backbone interact. energy: 0.039 local terms energy: -124.768665 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -492.674155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.674155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.330943 (E_RNA) where: Base-Base interactions energy: -382.909 where: short stacking energy: -144.417 Base-Backbone interact. energy: 0.480 local terms energy: -110.901789 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -10.212 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -37.660 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: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -606.772380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.772380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.106031 (E_RNA) where: Base-Base interactions energy: -445.048 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.002 local terms energy: -163.291073 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -594.665986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.665986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.816120 (E_RNA) where: Base-Base interactions energy: -439.870 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.001 local terms energy: -156.714216 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -594.852152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.967706 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.001 local terms energy: -156.285390 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -589.152174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.152174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.547965 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.001 local terms energy: -159.863613 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -584.608338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.608338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.747502 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.003 local terms energy: -139.492856 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -50.423 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: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -579.579957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.897105 (E_RNA) where: Base-Base interactions energy: -421.981 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.165 local terms energy: -157.750744 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -50.154 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: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -516.541851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.541851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.360133 (E_RNA) where: Base-Base interactions energy: -390.336 where: short stacking energy: -149.790 Base-Backbone interact. energy: -0.143 local terms energy: -128.881077 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -513.621538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.621538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.236960 (E_RNA) where: Base-Base interactions energy: -386.424 where: short stacking energy: -148.611 Base-Backbone interact. energy: 2.487 local terms energy: -130.299657 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -501.398594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.398594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.156516 (E_RNA) where: Base-Base interactions energy: -370.190 where: short stacking energy: -132.196 Base-Backbone interact. energy: 2.093 local terms energy: -134.059265 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -492.603746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.603746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.455878 (E_RNA) where: Base-Base interactions energy: -368.007 where: short stacking energy: -133.747 Base-Backbone interact. energy: -1.027 local terms energy: -124.421463 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -603.769028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.769028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.032530 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -172.388 Base-Backbone interact. energy: -0.048 local terms energy: -159.490343 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -597.277475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780550 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.290 local terms energy: -162.506213 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -591.761358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.761358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.050978 (E_RNA) where: Base-Base interactions energy: -434.241 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.002 local terms energy: -157.807230 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -594.454997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.454997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673259 (E_RNA) where: Base-Base interactions energy: -440.749 where: short stacking energy: -170.275 Base-Backbone interact. energy: -0.004 local terms energy: -153.920714 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -584.632299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811083 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.239 local terms energy: -158.329875 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -49.134 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: 207 Temperature: 1.150000 Total energy: -519.225507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.225507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.991574 (E_RNA) where: Base-Base interactions energy: -391.582 where: short stacking energy: -151.473 Base-Backbone interact. energy: 0.494 local terms energy: -130.903564 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 2.766 (S_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: 207 Temperature: 1.200000 Total energy: -569.897773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.897773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.067775 (E_RNA) where: Base-Base interactions energy: -426.725 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.099 local terms energy: -143.244044 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -489.926698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.926698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.920760 (E_RNA) where: Base-Base interactions energy: -360.777 where: short stacking energy: -131.198 Base-Backbone interact. energy: -0.087 local terms energy: -130.056829 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -497.121364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.121364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.927362 (E_RNA) where: Base-Base interactions energy: -377.226 where: short stacking energy: -140.832 Base-Backbone interact. energy: -0.578 local terms energy: -120.756206 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -478.655428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.894654 (E_RNA) where: Base-Base interactions energy: -360.147 where: short stacking energy: -134.032 Base-Backbone interact. energy: 1.594 local terms energy: -125.341527 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 5.239 (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: 208 Temperature: 0.900000 Total energy: -606.117335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.117335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.428992 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.000 local terms energy: -165.286760 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -46.940 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: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -592.012886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.012886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406610 (E_RNA) where: Base-Base interactions energy: -443.633 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.012 local terms energy: -148.761245 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -597.784317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.784317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.903852 (E_RNA) where: Base-Base interactions energy: -442.161 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.001 local terms energy: -155.741764 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -587.216574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.643403 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.003 local terms energy: -154.404574 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -582.730358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.730358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900592 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -166.475 Base-Backbone interact. energy: 1.247 local terms energy: -160.084194 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -50.047 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -514.988659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.465218 (E_RNA) where: Base-Base interactions energy: -386.856 where: short stacking energy: -145.105 Base-Backbone interact. energy: 2.793 local terms energy: -135.405483 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -41.873 Dist. restrs. and SS energy: 4.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -570.238722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518641 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.002 local terms energy: -147.136326 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -50.555 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: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -485.927319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.927319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.867190 (E_RNA) where: Base-Base interactions energy: -368.643 where: short stacking energy: -135.443 Base-Backbone interact. energy: -0.141 local terms energy: -118.083394 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -36.698 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -520.640823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.640823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.905653 (E_RNA) where: Base-Base interactions energy: -409.201 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.518 local terms energy: -111.185869 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -486.180486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.180486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.026121 (E_RNA) where: Base-Base interactions energy: -361.592 where: short stacking energy: -129.650 Base-Backbone interact. energy: 0.246 local terms energy: -125.680792 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -606.171828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.435302 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.002 local terms energy: -168.344080 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.550 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: 209 Temperature: 0.950000 Total energy: -597.930053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.930053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.473019 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -166.020 Base-Backbone interact. energy: 0.937 local terms energy: -165.134599 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -595.718609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.718609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161198 (E_RNA) where: Base-Base interactions energy: -434.198 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.004 local terms energy: -161.959287 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.321 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -589.731613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.731613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068391 (E_RNA) where: Base-Base interactions energy: -438.744 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.043 local terms energy: -151.281775 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -578.261959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.261959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.383368 (E_RNA) where: Base-Base interactions energy: -424.478 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.002 local terms energy: -153.903903 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.262 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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -559.014858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.014858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.384227 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.008 local terms energy: -146.468485 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -518.194151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.194151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.989586 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -142.937 Base-Backbone interact. energy: -0.415 local terms energy: -130.088258 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -526.785817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.785817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050949 (E_RNA) where: Base-Base interactions energy: -395.162 where: short stacking energy: -140.826 Base-Backbone interact. energy: -0.495 local terms energy: -131.393867 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -40.697 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: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -475.408196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.408196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.085279 (E_RNA) where: Base-Base interactions energy: -351.258 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.162 local terms energy: -124.665527 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -36.920 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -497.131805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.131805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.432344 (E_RNA) where: Base-Base interactions energy: -374.034 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.029 local terms energy: -124.369418 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -599.227702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.227702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.326080 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.012 local terms energy: -161.550398 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -603.687331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.687331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.822948 (E_RNA) where: Base-Base interactions energy: -444.812 where: short stacking energy: -175.782 Base-Backbone interact. energy: -0.004 local terms energy: -159.007302 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -589.401217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.401217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625950 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.044 local terms energy: -159.690662 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.269 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -595.372836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.765276 (E_RNA) where: Base-Base interactions energy: -443.178 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.282 local terms energy: -152.305219 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -587.874688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973637 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.001 local terms energy: -150.067505 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -570.252134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.252134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.513478 (E_RNA) where: Base-Base interactions energy: -417.645 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.001 local terms energy: -152.866991 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.540 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: 210 Temperature: 1.200000 Total energy: -528.375200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.375200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.482462 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -149.348 Base-Backbone interact. energy: 2.453 local terms energy: -132.430370 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -495.272456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.272456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.080107 (E_RNA) where: Base-Base interactions energy: -364.288 where: short stacking energy: -139.219 Base-Backbone interact. energy: -0.537 local terms energy: -132.906186 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -508.942938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.942938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.082650 (E_RNA) where: Base-Base interactions energy: -372.715 where: short stacking energy: -138.020 Base-Backbone interact. energy: 1.435 local terms energy: -138.803419 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -477.345197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.345197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.311741 (E_RNA) where: Base-Base interactions energy: -362.646 where: short stacking energy: -132.530 Base-Backbone interact. energy: 4.906 local terms energy: -120.571639 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -605.343470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.343470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.655190 (E_RNA) where: Base-Base interactions energy: -437.121 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.136 local terms energy: -168.732429 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -603.256745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.652229 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.002 local terms energy: -167.115507 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -49.706 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -599.821230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.821230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.436209 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.412 local terms energy: -168.387314 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -51.368 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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -577.633705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760067 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.016 local terms energy: -155.930621 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -580.590713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.857320 (E_RNA) where: Base-Base interactions energy: -423.201 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.002 local terms energy: -157.654389 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -576.992393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.508212 (E_RNA) where: Base-Base interactions energy: -425.009 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.002 local terms energy: -152.497365 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -522.409567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.409567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.408779 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -150.198 Base-Backbone interact. energy: 0.153 local terms energy: -124.621192 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.999 (S_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: 211 Temperature: 1.250000 Total energy: -504.855868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.855868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.606999 (E_RNA) where: Base-Base interactions energy: -381.245 where: short stacking energy: -141.344 Base-Backbone interact. energy: 1.028 local terms energy: -126.278231 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -490.731883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.731883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.451936 (E_RNA) where: Base-Base interactions energy: -365.745 where: short stacking energy: -132.300 Base-Backbone interact. energy: 1.519 local terms energy: -128.226317 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 1.720 (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: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -478.343832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.343832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.296154 (E_RNA) where: Base-Base interactions energy: -356.509 where: short stacking energy: -134.215 Base-Backbone interact. energy: 0.158 local terms energy: -123.945321 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -34.795 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: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -611.900957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.900957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.069073 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.001 local terms energy: -165.930812 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -602.819101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.819101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.054344 (E_RNA) where: Base-Base interactions energy: -437.398 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.012 local terms energy: -165.647927 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.235 (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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -595.649009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.649009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.775934 (E_RNA) where: Base-Base interactions energy: -431.377 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.001 local terms energy: -164.398238 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -583.727454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.727454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.013496 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -164.802 Base-Backbone interact. energy: 0.787 local terms energy: -150.055184 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -582.188119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.188119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.282313 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.000 local terms energy: -154.911727 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -582.290216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.766139 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.001 local terms energy: -151.427737 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -50.308 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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -529.168317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.168317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.371999 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -147.725 Base-Backbone interact. energy: 1.974 local terms energy: -137.860193 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -38.989 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: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -498.645255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.645255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.159410 (E_RNA) where: Base-Base interactions energy: -376.689 where: short stacking energy: -144.815 Base-Backbone interact. energy: 0.486 local terms energy: -128.146568 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -492.093948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.093948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.281264 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -135.452 Base-Backbone interact. energy: 1.622 local terms energy: -112.935425 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -483.364137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.364137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.813338 (E_RNA) where: Base-Base interactions energy: -367.951 where: short stacking energy: -134.892 Base-Backbone interact. energy: -0.415 local terms energy: -115.446731 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -10.092 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -39.472 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -609.331255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.331255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.351636 (E_RNA) where: Base-Base interactions energy: -453.087 where: short stacking energy: -177.037 Base-Backbone interact. energy: -0.000 local terms energy: -156.263759 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.168 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: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -609.525526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.525526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900245 (E_RNA) where: Base-Base interactions energy: -446.236 where: short stacking energy: -174.485 Base-Backbone interact. energy: -0.283 local terms energy: -163.382030 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -593.706292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.706292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.872588 (E_RNA) where: Base-Base interactions energy: -435.251 where: short stacking energy: -161.045 Base-Backbone interact. energy: 0.343 local terms energy: -159.789457 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -584.687153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.687153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.911372 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.000 local terms energy: -150.135193 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -47.428 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: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -591.578472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.578472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914884 (E_RNA) where: Base-Base interactions energy: -435.962 where: short stacking energy: -174.026 Base-Backbone interact. energy: -0.002 local terms energy: -155.950850 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.184 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: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -585.573225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737111 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.025 local terms energy: -154.117422 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -529.767943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.767943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.212802 (E_RNA) where: Base-Base interactions energy: -392.405 where: short stacking energy: -143.527 Base-Backbone interact. energy: 1.605 local terms energy: -139.413000 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -503.490246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.490246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.648983 (E_RNA) where: Base-Base interactions energy: -381.893 where: short stacking energy: -146.028 Base-Backbone interact. energy: 0.030 local terms energy: -126.786153 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -495.455280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.455280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.558507 (E_RNA) where: Base-Base interactions energy: -368.080 where: short stacking energy: -128.417 Base-Backbone interact. energy: -0.037 local terms energy: -131.678204 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -470.270292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.270292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.322387 (E_RNA) where: Base-Base interactions energy: -363.900 where: short stacking energy: -130.610 Base-Backbone interact. energy: -0.247 local terms energy: -108.175440 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -5.131 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.724782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.724782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907718 (E_RNA) where: Base-Base interactions energy: -437.843 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.002 local terms energy: -170.062498 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -50.859 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -600.290166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.290166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.611624 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.005 local terms energy: -159.771296 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -48.301 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -601.463152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.463152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557518 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.002 local terms energy: -160.131987 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -49.970 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -587.851923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.063929 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -160.191 Base-Backbone interact. energy: 0.241 local terms energy: -163.355768 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -580.725798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.956164 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.014 local terms energy: -154.329977 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -574.733305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.733305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.018487 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.000 local terms energy: -152.907468 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.911 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: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -503.562044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.562044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.162387 (E_RNA) where: Base-Base interactions energy: -377.202 where: short stacking energy: -144.283 Base-Backbone interact. energy: 0.502 local terms energy: -128.462817 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -521.716170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.716170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.367184 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -144.623 Base-Backbone interact. energy: 1.539 local terms energy: -122.346689 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -485.313520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.313520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.850728 (E_RNA) where: Base-Base interactions energy: -368.983 where: short stacking energy: -142.792 Base-Backbone interact. energy: 0.122 local terms energy: -118.989412 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -10.928 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -510.072083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.072083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.129560 (E_RNA) where: Base-Base interactions energy: -389.031 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.048 local terms energy: -122.096949 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -605.594340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.594340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.671754 (E_RNA) where: Base-Base interactions energy: -433.664 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.002 local terms energy: -172.005298 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -600.523210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745719 (E_RNA) where: Base-Base interactions energy: -440.719 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.002 local terms energy: -160.024847 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -52.276 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -596.032357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.032357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204787 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -174.666 Base-Backbone interact. energy: -0.005 local terms energy: -158.267560 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -49.043 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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -593.056165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252283 (E_RNA) where: Base-Base interactions energy: -433.737 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.001 local terms energy: -159.514283 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -578.286110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.286110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.587750 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.004 local terms energy: -144.550090 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -575.551442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.551442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852942 (E_RNA) where: Base-Base interactions energy: -424.402 where: short stacking energy: -166.216 Base-Backbone interact. energy: 0.677 local terms energy: -152.128001 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -525.824081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.824081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260019 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.061 local terms energy: -139.116666 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -517.898727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.898727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.427716 (E_RNA) where: Base-Base interactions energy: -380.283 where: short stacking energy: -141.567 Base-Backbone interact. energy: -0.736 local terms energy: -137.409277 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -494.098841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.098841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.422075 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -137.140 Base-Backbone interact. energy: -1.802 local terms energy: -120.892716 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -478.107019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.107019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.327274 (E_RNA) where: Base-Base interactions energy: -363.379 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.561 local terms energy: -118.338185 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -604.667133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.862398 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -167.582379 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -52.370 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: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -598.308422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.568974 (E_RNA) where: Base-Base interactions energy: -439.383 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.001 local terms energy: -159.597741 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -598.756325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.756325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921850 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.004 local terms energy: -168.135254 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -596.491183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706387 (E_RNA) where: Base-Base interactions energy: -434.775 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.240 local terms energy: -161.691190 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -586.393600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.393600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.718528 (E_RNA) where: Base-Base interactions energy: -434.217 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.241 local terms energy: -152.260690 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -49.393 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -564.163413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.163413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375300 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -160.086 Base-Backbone interact. energy: 0.117 local terms energy: -147.980839 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -519.139313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.139313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.817981 (E_RNA) where: Base-Base interactions energy: -388.919 where: short stacking energy: -146.726 Base-Backbone interact. energy: 0.312 local terms energy: -132.211327 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.679 (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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -526.685490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.685490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.375641 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.110 local terms energy: -140.179475 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -487.551049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.786684 (E_RNA) where: Base-Base interactions energy: -355.036 where: short stacking energy: -129.486 Base-Backbone interact. energy: 1.645 local terms energy: -135.396554 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -462.029379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.029379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.511065 (E_RNA) where: Base-Base interactions energy: -342.413 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.102 local terms energy: -122.996197 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -606.416560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.416560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.566583 (E_RNA) where: Base-Base interactions energy: -439.486 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.001 local terms energy: -167.078822 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.274 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: 217 Temperature: 0.950000 Total energy: -606.433594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691975 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.001 local terms energy: -173.998352 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -51.468 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: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -586.108776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378772 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.002 local terms energy: -151.725262 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -50.964 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -578.744052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.744052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.511736 (E_RNA) where: Base-Base interactions energy: -425.253 where: short stacking energy: -160.429 Base-Backbone interact. energy: -0.002 local terms energy: -154.257193 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -588.103753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.103753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.383621 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.004 local terms energy: -154.694865 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -573.805835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349346 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -156.844 Base-Backbone interact. energy: -0.001 local terms energy: -158.257232 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -510.920317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.920317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.301053 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -140.475 Base-Backbone interact. energy: -1.919 local terms energy: -135.351118 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -509.027231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.027231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.117296 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -150.538 Base-Backbone interact. energy: 1.992 local terms energy: -135.779913 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -42.153 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -504.062795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.062795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.189931 (E_RNA) where: Base-Base interactions energy: -378.892 where: short stacking energy: -139.493 Base-Backbone interact. energy: 1.312 local terms energy: -128.609852 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -481.098928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.098928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.904772 (E_RNA) where: Base-Base interactions energy: -354.465 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.392 local terms energy: -135.098628 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 6.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -612.484872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.484872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.600329 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.238 local terms energy: -174.101597 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -608.721544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.721544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.960952 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.001 local terms energy: -165.213722 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.603 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: 218 Temperature: 1.000000 Total energy: -595.213715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.213715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600378 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.703 local terms energy: -164.952906 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -582.854629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129965 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -161.080 Base-Backbone interact. energy: -0.012 local terms energy: -155.219566 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -50.223 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: 218 Temperature: 1.100000 Total energy: -590.733867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.050536 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.005 local terms energy: -159.133319 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -574.535660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.535660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.937654 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -158.973 Base-Backbone interact. energy: -0.010 local terms energy: -149.035309 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -516.726163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.726163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.239011 (E_RNA) where: Base-Base interactions energy: -395.536 where: short stacking energy: -138.681 Base-Backbone interact. energy: -0.643 local terms energy: -121.059554 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -41.752 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -512.809063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.809063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.614489 (E_RNA) where: Base-Base interactions energy: -372.332 where: short stacking energy: -142.926 Base-Backbone interact. energy: 1.758 local terms energy: -144.039997 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -37.086 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -488.298939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.298939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.398111 (E_RNA) where: Base-Base interactions energy: -363.703 where: short stacking energy: -142.393 Base-Backbone interact. energy: 0.126 local terms energy: -134.003099 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 9.099 (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: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -498.188335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.188335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.226520 (E_RNA) where: Base-Base interactions energy: -371.858 where: short stacking energy: -142.371 Base-Backbone interact. energy: 0.139 local terms energy: -128.506809 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -37.732 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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -608.498790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.498790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.593004 (E_RNA) where: Base-Base interactions energy: -448.163 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.001 local terms energy: -160.501674 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -597.337475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.337475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.626581 (E_RNA) where: Base-Base interactions energy: -436.584 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.010 local terms energy: -161.032277 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -609.896296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.896296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.959892 (E_RNA) where: Base-Base interactions energy: -444.673 where: short stacking energy: -172.031 Base-Backbone interact. energy: -0.001 local terms energy: -165.286022 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -581.014202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.014202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.592275 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.157 local terms energy: -146.896558 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -576.804829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.804829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009103 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.001 local terms energy: -143.425173 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -47.011 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: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -576.345723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.867307 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.002 local terms energy: -147.137421 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -527.296442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.296442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.819890 (E_RNA) where: Base-Base interactions energy: -379.697 where: short stacking energy: -141.154 Base-Backbone interact. energy: 2.964 local terms energy: -151.086809 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -504.114779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.114779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.277209 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -151.528 Base-Backbone interact. energy: 1.209 local terms energy: -118.320581 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -543.416227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.416227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.946212 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.042 local terms energy: -138.549242 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -479.187967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.187967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.651196 (E_RNA) where: Base-Base interactions energy: -357.992 where: short stacking energy: -134.083 Base-Backbone interact. energy: 1.425 local terms energy: -127.084130 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -598.885818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.956921 (E_RNA) where: Base-Base interactions energy: -440.776 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.052 local terms energy: -158.128984 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -606.729164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.729164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.923863 (E_RNA) where: Base-Base interactions energy: -444.654 where: short stacking energy: -172.269 Base-Backbone interact. energy: -0.280 local terms energy: -161.989389 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.567 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: 220 Temperature: 1.000000 Total energy: -596.594825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.594825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.648071 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.001 local terms energy: -160.971118 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -593.719238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.719238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.935568 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.003 local terms energy: -157.221275 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -577.064417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.660180 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.011 local terms energy: -156.468500 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -572.653886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.653886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266303 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.578 local terms energy: -150.579890 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -48.927 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: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -521.424702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.424702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.900783 (E_RNA) where: Base-Base interactions energy: -384.938 where: short stacking energy: -134.235 Base-Backbone interact. energy: 0.518 local terms energy: -137.480749 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -39.737 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: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -519.054721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.054721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.649239 (E_RNA) where: Base-Base interactions energy: -383.199 where: short stacking energy: -143.777 Base-Backbone interact. energy: 0.920 local terms energy: -137.369841 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -41.490 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: 9, replica: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -549.410446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.410446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988187 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -159.179 Base-Backbone interact. energy: 4.547 local terms energy: -133.558657 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -495.658552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.658552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.157842 (E_RNA) where: Base-Base interactions energy: -366.688 where: short stacking energy: -122.272 Base-Backbone interact. energy: 0.054 local terms energy: -129.523547 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -595.519107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.611570 (E_RNA) where: Base-Base interactions energy: -435.537 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.008 local terms energy: -160.066301 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.384 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -599.868644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.868644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.143343 (E_RNA) where: Base-Base interactions energy: -443.104 where: short stacking energy: -174.020 Base-Backbone interact. energy: -0.123 local terms energy: -156.916797 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -591.969333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.130158 (E_RNA) where: Base-Base interactions energy: -436.551 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.007 local terms energy: -156.168621 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -592.600699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.600699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770298 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.000 local terms energy: -165.949568 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -49.971 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: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -581.288139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.288139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847654 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.000 local terms energy: -153.331467 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -578.792975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.792975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211569 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.023 local terms energy: -157.463126 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -48.235 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: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -521.021954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.021954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.859381 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -144.150 Base-Backbone interact. energy: 1.313 local terms energy: -135.448099 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -563.076852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.076852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.444649 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.239 local terms energy: -142.463816 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -47.981 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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -518.242509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.242509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.677750 (E_RNA) where: Base-Base interactions energy: -384.386 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.260 local terms energy: -134.032371 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -503.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088152 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -131.503 Base-Backbone interact. energy: 1.159 local terms energy: -131.288791 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -609.782312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.782312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.047146 (E_RNA) where: Base-Base interactions energy: -442.664 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.004 local terms energy: -167.379428 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -50.611 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -603.518486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.518486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767763 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.241 local terms energy: -161.978953 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.016 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -597.339523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.339523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339544 (E_RNA) where: Base-Base interactions energy: -433.887 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.002 local terms energy: -163.449720 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -590.142405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.142405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.328379 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.003 local terms energy: -167.255845 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -581.701643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.701643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769280 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.001 local terms energy: -144.582406 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -581.823142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.823142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442698 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.000 local terms energy: -155.581966 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -48.085 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: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -575.732448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.732448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298890 (E_RNA) where: Base-Base interactions energy: -421.364 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.195 local terms energy: -154.739720 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -518.111970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.111970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.666412 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -140.841 Base-Backbone interact. energy: 2.964 local terms energy: -144.361642 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -495.799006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.799006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.658107 (E_RNA) where: Base-Base interactions energy: -371.601 where: short stacking energy: -139.595 Base-Backbone interact. energy: 1.476 local terms energy: -126.533332 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -500.776490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.776490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.721551 (E_RNA) where: Base-Base interactions energy: -376.137 where: short stacking energy: -139.122 Base-Backbone interact. energy: 3.533 local terms energy: -129.116984 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -613.095223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.095223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.335762 (E_RNA) where: Base-Base interactions energy: -445.085 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.001 local terms energy: -168.250362 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -598.118099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.467723 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.001 local terms energy: -163.220441 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.054 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -596.687984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.687984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032845 (E_RNA) where: Base-Base interactions energy: -437.202 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.002 local terms energy: -159.828309 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -50.892 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: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -589.012977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.012977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231432 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.010 local terms energy: -154.382508 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -579.501789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.501789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.901226 (E_RNA) where: Base-Base interactions energy: -436.970 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.631 local terms energy: -142.300436 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -580.521237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.521237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637753 (E_RNA) where: Base-Base interactions energy: -436.672 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.041 local terms energy: -143.924529 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -566.339030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.751483 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.004 local terms energy: -157.967324 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -48.948 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: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -500.577714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.577714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.971955 (E_RNA) where: Base-Base interactions energy: -371.824 where: short stacking energy: -135.549 Base-Backbone interact. energy: 1.718 local terms energy: -131.865830 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 1.394 (S_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: 223 Temperature: 1.300000 Total energy: -519.289415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.289415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.603024 (E_RNA) where: Base-Base interactions energy: -398.021 where: short stacking energy: -148.434 Base-Backbone interact. energy: 5.037 local terms energy: -126.618973 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -490.648116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.648116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.477188 (E_RNA) where: Base-Base interactions energy: -365.560 where: short stacking energy: -130.145 Base-Backbone interact. energy: -1.671 local terms energy: -124.245613 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -604.375677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.375677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417874 (E_RNA) where: Base-Base interactions energy: -433.790 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.001 local terms energy: -170.626769 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -49.133 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: 224 Temperature: 0.950000 Total energy: -602.588024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.588024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.811704 (E_RNA) where: Base-Base interactions energy: -444.549 where: short stacking energy: -177.025 Base-Backbone interact. energy: -0.002 local terms energy: -158.260650 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -593.688170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.688170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.937367 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.042 local terms energy: -159.321703 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -595.354254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.354254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.432558 (E_RNA) where: Base-Base interactions energy: -435.375 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -160.056026 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -590.663715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.663715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.961356 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.001 local terms energy: -151.445898 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -578.984248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.606739 (E_RNA) where: Base-Base interactions energy: -434.802 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.000 local terms energy: -144.804150 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -502.789245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.789245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.446254 (E_RNA) where: Base-Base interactions energy: -374.595 where: short stacking energy: -133.656 Base-Backbone interact. energy: 5.879 local terms energy: -134.729735 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -37.814 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: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -562.274072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.274072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.841301 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.007 local terms energy: -146.586588 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -507.985308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.985308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.213411 (E_RNA) where: Base-Base interactions energy: -364.264 where: short stacking energy: -134.377 Base-Backbone interact. energy: 1.094 local terms energy: -146.042686 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -500.034364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.034364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.436013 (E_RNA) where: Base-Base interactions energy: -368.986 where: short stacking energy: -137.350 Base-Backbone interact. energy: 1.051 local terms energy: -133.500910 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -612.782115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.782115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.938295 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.077 local terms energy: -178.360234 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -595.012781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.012781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361277 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.000 local terms energy: -160.706135 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -590.444158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.444158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688509 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -166.987 Base-Backbone interact. energy: -0.002 local terms energy: -153.153679 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -600.406747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.406747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.873494 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.001 local terms energy: -157.959091 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -586.101739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.101739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.173908 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.001 local terms energy: -154.347146 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -585.988559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.988559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195753 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.315 local terms energy: -150.738051 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -49.751 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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -509.417487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.417487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.657213 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -135.343 Base-Backbone interact. energy: 0.039 local terms energy: -125.116450 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -34.872 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: 225 Temperature: 1.250000 Total energy: -555.780042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.780042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.161648 (E_RNA) where: Base-Base interactions energy: -428.922 where: short stacking energy: -171.553 Base-Backbone interact. energy: -0.290 local terms energy: -127.275616 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -11.167 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -506.819617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.819617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.179329 (E_RNA) where: Base-Base interactions energy: -377.959 where: short stacking energy: -137.975 Base-Backbone interact. energy: 0.333 local terms energy: -129.553125 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -39.942 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: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -492.615230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.615230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.532113 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -139.654 Base-Backbone interact. energy: -0.214 local terms energy: -124.932596 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -34.893 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: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -611.691747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.691747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.764341 (E_RNA) where: Base-Base interactions energy: -445.374 where: short stacking energy: -173.881 Base-Backbone interact. energy: -0.003 local terms energy: -166.387593 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.050 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -601.729548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.729548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.142430 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.000 local terms energy: -160.573765 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -597.445855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712436 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.017 local terms energy: -167.027993 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.194 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: 226 Temperature: 1.050000 Total energy: -589.991479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.991479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.049116 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.002 local terms energy: -150.849087 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -587.148220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.148220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.355866 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.003 local terms energy: -153.276293 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -580.900893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.900893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.150451 (E_RNA) where: Base-Base interactions energy: -430.259 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.001 local terms energy: -150.889693 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.936 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: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -570.639708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896701 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -153.218974 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -499.834735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.834735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.509842 (E_RNA) where: Base-Base interactions energy: -373.212 where: short stacking energy: -134.945 Base-Backbone interact. energy: 8.509 local terms energy: -135.807685 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -40.774 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: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -497.474139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.580373 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -141.246 Base-Backbone interact. energy: 4.267 local terms energy: -118.146192 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -38.367 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -524.711994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.711994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.047395 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -152.418 Base-Backbone interact. energy: 0.645 local terms energy: -136.907296 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -599.216726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476372 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.002 local terms energy: -162.568116 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -598.994207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.994207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.066307 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.004 local terms energy: -168.383294 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.759 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: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -591.817376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.905593 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.008 local terms energy: -157.462510 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -48.867 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -592.422310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.422310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.513622 (E_RNA) where: Base-Base interactions energy: -440.967 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.043 local terms energy: -151.503604 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.395 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: 227 Temperature: 1.100000 Total energy: -565.206287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.206287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.907879 (E_RNA) where: Base-Base interactions energy: -424.050 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.102 local terms energy: -141.756396 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -47.381 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -579.999795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.999795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310953 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.001 local terms energy: -154.976593 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.974 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: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -566.371355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.371355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091621 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.240 local terms energy: -147.940982 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -514.940849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.940849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.573789 (E_RNA) where: Base-Base interactions energy: -392.732 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.355 local terms energy: -122.487356 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -508.998188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.998188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.328244 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -131.488 Base-Backbone interact. energy: -1.204 local terms energy: -137.094232 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -515.529902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.529902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.318586 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -136.546 Base-Backbone interact. energy: 0.834 local terms energy: -132.689500 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -606.836093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.836093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.052498 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.002 local terms energy: -162.372243 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -47.281 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -604.943950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.943950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351846 (E_RNA) where: Base-Base interactions energy: -450.102 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.001 local terms energy: -155.248096 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -591.536872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.536872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.873187 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -173.767 Base-Backbone interact. energy: -0.001 local terms energy: -153.869314 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -49.863 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: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -595.037204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.037204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.411033 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.004 local terms energy: -161.757859 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -49.858 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -588.806862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.806862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907873 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.001 local terms energy: -158.252596 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -565.557293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.557293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.658582 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.589 local terms energy: -149.484623 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -566.503838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615511 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.003 local terms energy: -149.725187 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -50.741 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -494.519118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.519118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.097137 (E_RNA) where: Base-Base interactions energy: -364.672 where: short stacking energy: -139.272 Base-Backbone interact. energy: 0.915 local terms energy: -133.340683 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 2.578 (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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -497.248576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.248576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.725594 (E_RNA) where: Base-Base interactions energy: -363.646 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.522 local terms energy: -134.557782 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 1.477 (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: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -475.227478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.227478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.261015 (E_RNA) where: Base-Base interactions energy: -357.443 where: short stacking energy: -129.238 Base-Backbone interact. energy: -0.386 local terms energy: -121.431965 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -605.980871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.980871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.024343 (E_RNA) where: Base-Base interactions energy: -441.352 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.003 local terms energy: -164.669074 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -599.200355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.200355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.444912 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.003 local terms energy: -160.291100 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.874 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -597.540053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731959 (E_RNA) where: Base-Base interactions energy: -442.195 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.001 local terms energy: -155.536085 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -597.331357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.331357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388715 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.000 local terms energy: -155.807666 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.481 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: 229 Temperature: 1.100000 Total energy: -578.584855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.584855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.667970 (E_RNA) where: Base-Base interactions energy: -429.549 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.010 local terms energy: -149.109370 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -573.823631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.823631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064258 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.029 local terms energy: -155.883182 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -566.454931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.454931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.808959 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.029 local terms energy: -148.489914 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -44.871 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -510.684684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.684684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.987696 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -142.271 Base-Backbone interact. energy: 2.862 local terms energy: -141.600694 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -514.740978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.740978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.802353 (E_RNA) where: Base-Base interactions energy: -384.778 where: short stacking energy: -140.489 Base-Backbone interact. energy: 0.091 local terms energy: -132.115187 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -477.413814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.413814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.634271 (E_RNA) where: Base-Base interactions energy: -367.560 where: short stacking energy: -134.077 Base-Backbone interact. energy: -1.260 local terms energy: -112.814754 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -605.566208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.566208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834515 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -169.614 Base-Backbone interact. energy: -0.002 local terms energy: -164.918904 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -597.987582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223626 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.001 local terms energy: -159.427644 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -46.407 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -603.357863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.357863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.824528 (E_RNA) where: Base-Base interactions energy: -433.897 where: short stacking energy: -166.731 Base-Backbone interact. energy: -0.003 local terms energy: -169.924576 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -50.978 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: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -587.701165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.701165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065344 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.125 local terms energy: -149.539484 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -581.452317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.452317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.671432 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.001 local terms energy: -148.803558 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -47.471 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: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -572.820731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.820731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.991753 (E_RNA) where: Base-Base interactions energy: -425.461 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.016 local terms energy: -147.515132 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -578.061343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.061343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559016 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.007 local terms energy: -156.778686 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.089 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: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -525.404341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.404341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.564005 (E_RNA) where: Base-Base interactions energy: -401.983 where: short stacking energy: -147.064 Base-Backbone interact. energy: 1.321 local terms energy: -124.902661 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -514.866297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.866297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.066212 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -146.467 Base-Backbone interact. energy: 0.431 local terms energy: -124.448730 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -38.270 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -500.407216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.407216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.456896 (E_RNA) where: Base-Base interactions energy: -371.565 where: short stacking energy: -135.211 Base-Backbone interact. energy: 0.733 local terms energy: -131.625253 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.491237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.491237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.979022 (E_RNA) where: Base-Base interactions energy: -452.729 where: short stacking energy: -176.467 Base-Backbone interact. energy: -0.001 local terms energy: -152.248392 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -52.932 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: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -594.666668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.666668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.734402 (E_RNA) where: Base-Base interactions energy: -437.060 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.001 local terms energy: -157.673329 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.151 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -589.495811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716990 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.000 local terms energy: -156.915375 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -51.249 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: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -590.731843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.731843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869220 (E_RNA) where: Base-Base interactions energy: -443.858 where: short stacking energy: -172.918 Base-Backbone interact. energy: -0.279 local terms energy: -146.732134 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -591.352754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.352754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.468533 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.001 local terms energy: -155.668165 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -48.439 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -566.694411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333053 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.002 local terms energy: -138.716407 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -547.582902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.582902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889130 (E_RNA) where: Base-Base interactions energy: -403.582 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.003 local terms energy: -144.304139 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -44.988 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -512.238155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.238155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.506328 (E_RNA) where: Base-Base interactions energy: -375.982 where: short stacking energy: -131.004 Base-Backbone interact. energy: 0.201 local terms energy: -136.725062 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -40.197 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: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -490.734071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.734071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.751331 (E_RNA) where: Base-Base interactions energy: -377.449 where: short stacking energy: -142.300 Base-Backbone interact. energy: 0.585 local terms energy: -114.887706 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -36.295 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -483.069890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.069890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611958 (E_RNA) where: Base-Base interactions energy: -352.486 where: short stacking energy: -131.624 Base-Backbone interact. energy: 0.183 local terms energy: -134.309452 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -611.823688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.823688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.916664 (E_RNA) where: Base-Base interactions energy: -450.456 where: short stacking energy: -174.531 Base-Backbone interact. energy: -0.002 local terms energy: -161.459179 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -591.061001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258482 (E_RNA) where: Base-Base interactions energy: -444.668 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.002 local terms energy: -146.589214 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.045 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -600.880414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.880414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.450783 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.294 local terms energy: -164.579208 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -50.631 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: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -579.663341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874927 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.006 local terms energy: -149.742826 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -588.398818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.398818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.693315 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -169.534 Base-Backbone interact. energy: -0.001 local terms energy: -156.516060 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -51.599 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: 232 Temperature: 1.150000 Total energy: -567.375214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.375214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.614621 (E_RNA) where: Base-Base interactions energy: -413.926 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.157 local terms energy: -153.531742 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -49.576 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: 232 Temperature: 1.200000 Total energy: -512.775978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.775978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.466640 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -138.417 Base-Backbone interact. energy: 2.118 local terms energy: -132.273384 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -552.142698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.142698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.711456 (E_RNA) where: Base-Base interactions energy: -401.181 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.007 local terms energy: -151.524184 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -507.061943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.061943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.617253 (E_RNA) where: Base-Base interactions energy: -391.850 where: short stacking energy: -143.556 Base-Backbone interact. energy: 0.030 local terms energy: -116.796728 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -492.579617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.579617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.073830 (E_RNA) where: Base-Base interactions energy: -374.802 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.358 local terms energy: -120.913871 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -608.981790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.981790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.155473 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.002 local terms energy: -170.758707 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -50.251 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: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -603.520585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.520585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.794464 (E_RNA) where: Base-Base interactions energy: -443.109 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.000 local terms energy: -160.685284 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -594.960824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.960824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112109 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.043 local terms energy: -166.043977 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -47.508 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -584.289191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.522620 (E_RNA) where: Base-Base interactions energy: -433.245 where: short stacking energy: -169.095 Base-Backbone interact. energy: -0.584 local terms energy: -150.693461 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -573.813406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072473 (E_RNA) where: Base-Base interactions energy: -432.256 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.043 local terms energy: -141.773553 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -561.280098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.280098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545278 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.000 local terms energy: -134.026575 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -47.843 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -505.657196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.657196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.275462 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.570 local terms energy: -147.954396 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -41.131 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: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -573.018948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.018948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613090 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.002 local terms energy: -153.752072 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -502.591730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.591730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.939418 (E_RNA) where: Base-Base interactions energy: -394.763 where: short stacking energy: -147.907 Base-Backbone interact. energy: 2.614 local terms energy: -110.790770 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -41.076 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -498.799772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.799772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406022 (E_RNA) where: Base-Base interactions energy: -371.856 where: short stacking energy: -131.367 Base-Backbone interact. energy: 1.376 local terms energy: -131.925741 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -609.282018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.282018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.546776 (E_RNA) where: Base-Base interactions energy: -446.647 where: short stacking energy: -174.910 Base-Backbone interact. energy: -0.001 local terms energy: -162.899640 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -601.026716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.026716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.180507 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.000 local terms energy: -160.978601 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -26.429 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: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -586.050835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.050835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495825 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.006 local terms energy: -156.522252 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -51.406 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: 234 Temperature: 1.050000 Total energy: -582.226711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.378840 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.003 local terms energy: -158.460623 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -47.779 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: 234 Temperature: 1.100000 Total energy: -583.482881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721115 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.002 local terms energy: -150.923871 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -570.185463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.185463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.512298 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -155.682 Base-Backbone interact. energy: -0.041 local terms energy: -161.592944 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -49.347 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: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -576.138981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490818 (E_RNA) where: Base-Base interactions energy: -425.121 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.125 local terms energy: -151.244619 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -496.655967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.655967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.400599 (E_RNA) where: Base-Base interactions energy: -371.067 where: short stacking energy: -142.741 Base-Backbone interact. energy: -1.298 local terms energy: -125.035450 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -39.290 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: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -501.738727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.738727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.521810 (E_RNA) where: Base-Base interactions energy: -364.552 where: short stacking energy: -128.173 Base-Backbone interact. energy: 0.485 local terms energy: -138.454808 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -502.944951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.944951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.777145 (E_RNA) where: Base-Base interactions energy: -362.680 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.118 local terms energy: -142.978727 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 2.832 (S_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: 235 Temperature: 0.900000 Total energy: -618.871876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.871876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.983233 (E_RNA) where: Base-Base interactions energy: -449.824 where: short stacking energy: -173.651 Base-Backbone interact. energy: -0.001 local terms energy: -169.158111 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -595.055053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.055053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167975 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.004 local terms energy: -161.561460 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.428 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: 235 Temperature: 1.000000 Total energy: -602.011486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.011486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.336259 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.001 local terms energy: -160.884871 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -52.389 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -587.415416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.415416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.083863 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.001 local terms energy: -154.521316 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.339 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: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -587.622743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.736226 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.211 local terms energy: -158.161686 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -577.315772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.555470 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.042 local terms energy: -142.026879 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -49.301 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: 235 Temperature: 1.200000 Total energy: -570.253136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.253136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.248992 (E_RNA) where: Base-Base interactions energy: -421.523 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.050 local terms energy: -149.675955 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -508.615621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.615621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.329614 (E_RNA) where: Base-Base interactions energy: -364.423 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.117 local terms energy: -144.789240 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -41.038 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: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -477.108014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.576828 (E_RNA) where: Base-Base interactions energy: -354.081 where: short stacking energy: -129.620 Base-Backbone interact. energy: 0.940 local terms energy: -127.435546 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 3.469 (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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -461.979581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.979581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.006937 (E_RNA) where: Base-Base interactions energy: -343.895 where: short stacking energy: -129.878 Base-Backbone interact. energy: -0.641 local terms energy: -122.471182 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -602.395195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.395195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.548348 (E_RNA) where: Base-Base interactions energy: -438.709 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.004 local terms energy: -163.835351 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -602.213156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.213156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659118 (E_RNA) where: Base-Base interactions energy: -442.133 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.000 local terms energy: -160.526241 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -595.240170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.240170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.309376 (E_RNA) where: Base-Base interactions energy: -438.665 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.005 local terms energy: -156.639428 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -587.037516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.037516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.865227 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -173.052 Base-Backbone interact. energy: -0.006 local terms energy: -157.501233 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.828 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -577.139272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.139272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443033 (E_RNA) where: Base-Base interactions energy: -423.758 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.001 local terms energy: -153.683888 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -570.933787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.143235 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.002 local terms energy: -149.495666 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -566.383772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.383772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.946623 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.002 local terms energy: -148.282831 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -523.538186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.538186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.080755 (E_RNA) where: Base-Base interactions energy: -383.959 where: short stacking energy: -140.111 Base-Backbone interact. energy: -1.059 local terms energy: -139.062213 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -478.795109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.795109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.052085 (E_RNA) where: Base-Base interactions energy: -358.152 where: short stacking energy: -123.439 Base-Backbone interact. energy: -0.345 local terms energy: -122.555577 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -476.036144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.036144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.387422 (E_RNA) where: Base-Base interactions energy: -351.684 where: short stacking energy: -130.977 Base-Backbone interact. energy: 2.022 local terms energy: -127.726208 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -600.845350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.845350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.892280 (E_RNA) where: Base-Base interactions energy: -439.201 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.001 local terms energy: -161.690667 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -602.601711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.601711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.957257 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -173.670 Base-Backbone interact. energy: -0.000 local terms energy: -163.803931 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -600.640954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.640954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.725566 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.239 local terms energy: -163.066466 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -583.595853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.765245 (E_RNA) where: Base-Base interactions energy: -435.518 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.001 local terms energy: -148.246515 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.571 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -583.829593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.829593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.043380 (E_RNA) where: Base-Base interactions energy: -422.989 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.001 local terms energy: -161.652658 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -580.524909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.524909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603909 (E_RNA) where: Base-Base interactions energy: -429.445 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.002 local terms energy: -151.157538 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -50.328 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -561.021091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.021091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.136460 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.147 local terms energy: -135.462090 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -46.993 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -527.718854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.718854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.092066 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -154.556 Base-Backbone interact. energy: 1.264 local terms energy: -126.432429 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -504.452777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.452777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.923618 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -138.014 Base-Backbone interact. energy: 1.283 local terms energy: -127.666861 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -471.148230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.148230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.933348 (E_RNA) where: Base-Base interactions energy: -350.141 where: short stacking energy: -128.297 Base-Backbone interact. energy: -0.333 local terms energy: -121.459928 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -605.832415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.832415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.953493 (E_RNA) where: Base-Base interactions energy: -445.576 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.001 local terms energy: -160.376374 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -52.079 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -608.753476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.753476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.107494 (E_RNA) where: Base-Base interactions energy: -447.677 where: short stacking energy: -173.838 Base-Backbone interact. energy: -0.001 local terms energy: -161.429370 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -594.026407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.026407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.271608 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.000 local terms energy: -157.444173 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -47.590 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: 238 Temperature: 1.050000 Total energy: -591.567861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.567861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647329 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.003 local terms energy: -157.713157 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.248 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -582.318921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.318921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.388881 (E_RNA) where: Base-Base interactions energy: -434.192 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.291 local terms energy: -147.905917 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -48.240 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -574.513638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049865 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.123 local terms energy: -156.573408 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -575.324966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.324966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602687 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.011 local terms energy: -148.457036 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -527.959591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.959591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.717125 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -141.524 Base-Backbone interact. energy: -0.427 local terms energy: -130.656451 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -507.416540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.416540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.477855 (E_RNA) where: Base-Base interactions energy: -379.515 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.147 local terms energy: -128.815419 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -40.118 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -481.481216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.481216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.221536 (E_RNA) where: Base-Base interactions energy: -374.817 where: short stacking energy: -136.377 Base-Backbone interact. energy: 1.750 local terms energy: -109.154814 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -35.616 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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.618085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.618085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.739902 (E_RNA) where: Base-Base interactions energy: -440.622 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.001 local terms energy: -167.116546 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -48.846 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: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -601.387889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.387889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.460189 (E_RNA) where: Base-Base interactions energy: -438.498 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.002 local terms energy: -162.960481 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.778 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: 239 Temperature: 1.000000 Total energy: -595.103891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.103891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.108267 (E_RNA) where: Base-Base interactions energy: -435.436 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.001 local terms energy: -159.671079 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -48.085 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: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -588.992075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386938 (E_RNA) where: Base-Base interactions energy: -428.307 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.001 local terms energy: -161.079500 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.951 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -579.633198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.633198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.785580 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.002 local terms energy: -148.709054 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -572.942793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.720007 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.278 local terms energy: -153.624052 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -46.302 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -579.988464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.988464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.316342 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.164 local terms energy: -155.238493 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -493.347765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.347765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.814253 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -139.360 Base-Backbone interact. energy: -0.119 local terms energy: -130.465743 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -514.832306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.832306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.612826 (E_RNA) where: Base-Base interactions energy: -391.102 where: short stacking energy: -147.103 Base-Backbone interact. energy: 1.080 local terms energy: -125.590937 where: bonds (distance) C4'-P energy: -6.706 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -483.280257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.280257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.932754 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -126.169 Base-Backbone interact. energy: 10.055 local terms energy: -131.434240 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 2.652 (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: 240 Temperature: 0.900000 Total energy: -603.011128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.229285 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.008 local terms energy: -163.392260 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -605.278097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.278097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.530919 (E_RNA) where: Base-Base interactions energy: -447.904 where: short stacking energy: -175.520 Base-Backbone interact. energy: -0.000 local terms energy: -157.626142 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -51.122 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: 240 Temperature: 1.000000 Total energy: -603.947515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.141788 (E_RNA) where: Base-Base interactions energy: -445.540 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.001 local terms energy: -158.600978 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.460 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: 240 Temperature: 1.050000 Total energy: -582.544792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.544792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.960548 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -163.689 Base-Backbone interact. energy: -0.001 local terms energy: -155.514893 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -50.466 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: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -586.847824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239280 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.001 local terms energy: -147.039812 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -48.515 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: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -595.487013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.487013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.624221 (E_RNA) where: Base-Base interactions energy: -435.445 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.002 local terms energy: -162.408962 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -567.996930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.996930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.651721 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.001 local terms energy: -140.531398 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -509.261037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.261037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.953754 (E_RNA) where: Base-Base interactions energy: -375.936 where: short stacking energy: -133.724 Base-Backbone interact. energy: 2.938 local terms energy: -136.956339 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -41.315 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -498.922151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.922151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.409092 (E_RNA) where: Base-Base interactions energy: -381.995 where: short stacking energy: -138.278 Base-Backbone interact. energy: 0.747 local terms energy: -118.160981 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -37.055 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: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -498.005240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.005240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.869608 (E_RNA) where: Base-Base interactions energy: -371.870 where: short stacking energy: -134.740 Base-Backbone interact. energy: 0.506 local terms energy: -131.505779 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -606.297785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.297785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.331865 (E_RNA) where: Base-Base interactions energy: -438.702 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.003 local terms energy: -167.627130 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.548 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -602.617201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.815339 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.001 local terms energy: -161.776412 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -596.710382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.710382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.740894 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -171.843 Base-Backbone interact. energy: -0.001 local terms energy: -157.861516 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -593.012408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285177 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.001 local terms energy: -161.493345 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -35.635 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.361 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: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -573.487112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.338719 (E_RNA) where: Base-Base interactions energy: -424.136 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.141 local terms energy: -150.061519 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -581.613152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.613152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.871392 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.001 local terms energy: -152.377685 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -591.142836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.142836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272886 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.002 local terms energy: -156.505970 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -526.554819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.554819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.852801 (E_RNA) where: Base-Base interactions energy: -394.954 where: short stacking energy: -148.518 Base-Backbone interact. energy: 0.010 local terms energy: -131.908539 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -39.717 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: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -496.346915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.346915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.347144 (E_RNA) where: Base-Base interactions energy: -367.131 where: short stacking energy: -136.918 Base-Backbone interact. energy: 4.570 local terms energy: -138.786668 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -480.054709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.054709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.685774 (E_RNA) where: Base-Base interactions energy: -359.079 where: short stacking energy: -123.447 Base-Backbone interact. energy: 0.075 local terms energy: -124.682427 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 3.631 (S_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: 242 Temperature: 0.900000 Total energy: -607.752418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.752418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956730 (E_RNA) where: Base-Base interactions energy: -444.582 where: short stacking energy: -173.165 Base-Backbone interact. energy: -0.013 local terms energy: -163.361694 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -50.965 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -598.365777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.365777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587109 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -160.909437 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -598.112041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301542 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -170.905 Base-Backbone interact. energy: -0.002 local terms energy: -166.731328 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -591.272989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481286 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.002 local terms energy: -158.007936 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.208 (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: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -587.496693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.496693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592904 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.122 local terms energy: -159.690682 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -578.783526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.281619 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.009 local terms energy: -160.414365 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -35.122 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -575.065570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.444482 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.001 local terms energy: -156.080696 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -530.471457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.471457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.928783 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -148.576 Base-Backbone interact. energy: -0.875 local terms energy: -132.150370 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -37.993 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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -492.733546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.733546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.467877 (E_RNA) where: Base-Base interactions energy: -372.816 where: short stacking energy: -139.112 Base-Backbone interact. energy: 1.907 local terms energy: -122.558256 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -39.207 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -496.039905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.039905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.957827 (E_RNA) where: Base-Base interactions energy: -369.772 where: short stacking energy: -140.166 Base-Backbone interact. energy: -1.617 local terms energy: -127.568455 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 2.918 (S_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: 243 Temperature: 0.900000 Total energy: -607.996398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.996398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.411935 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.211 local terms energy: -171.258469 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.951 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -598.734471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.028374 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.001 local terms energy: -161.298116 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -603.037692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.037692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.182076 (E_RNA) where: Base-Base interactions energy: -451.054 where: short stacking energy: -175.639 Base-Backbone interact. energy: -0.041 local terms energy: -152.087327 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -588.563036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.563036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.654193 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.006 local terms energy: -156.724666 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -52.452 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -597.438816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.438816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.070576 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -171.064 Base-Backbone interact. energy: -0.082 local terms energy: -162.740729 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -587.685150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.685150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012683 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.001 local terms energy: -155.590070 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -576.978313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.978313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290769 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -170.243 Base-Backbone interact. energy: -0.007 local terms energy: -144.187825 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.670 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -505.170824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.170824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.293604 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -135.509 Base-Backbone interact. energy: 1.242 local terms energy: -129.809533 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -506.749393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.749393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.800401 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -133.521 Base-Backbone interact. energy: 0.458 local terms energy: -140.742884 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -41.811 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -488.808898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.808898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.608799 (E_RNA) where: Base-Base interactions energy: -368.337 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.830 local terms energy: -122.442094 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -38.556 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -607.865154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.865154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246533 (E_RNA) where: Base-Base interactions energy: -446.791 where: short stacking energy: -175.105 Base-Backbone interact. energy: -0.001 local terms energy: -161.455004 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -51.340 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: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -604.078515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.078515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272340 (E_RNA) where: Base-Base interactions energy: -434.424 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.001 local terms energy: -169.846476 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.139 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: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -594.735617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.131522 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -165.806 Base-Backbone interact. energy: -0.125 local terms energy: -164.863554 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -590.902552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.902552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.052330 (E_RNA) where: Base-Base interactions energy: -436.629 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.007 local terms energy: -154.415921 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.366 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -597.226476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.226476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.715195 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.000 local terms energy: -166.409552 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -28.867 tors. eta vs tors. theta energy: -49.791 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -574.008499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.008499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090677 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.174 local terms energy: -145.851822 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -562.846037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.287387 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -157.459 Base-Backbone interact. energy: -0.001 local terms energy: -146.446808 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -49.244 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: 244 Temperature: 1.250000 Total energy: -524.234571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.234571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.528004 (E_RNA) where: Base-Base interactions energy: -389.668 where: short stacking energy: -141.710 Base-Backbone interact. energy: 3.774 local terms energy: -138.634444 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -38.277 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: 244 Temperature: 1.300000 Total energy: -502.242785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.242785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.431725 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.503 local terms energy: -114.590205 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -34.062 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -507.126987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.126987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.639060 (E_RNA) where: Base-Base interactions energy: -382.243 where: short stacking energy: -139.895 Base-Backbone interact. energy: 4.965 local terms energy: -130.360584 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -606.178983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.178983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.480831 (E_RNA) where: Base-Base interactions energy: -438.145 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.041 local terms energy: -168.294097 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -51.759 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.748921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.748921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114668 (E_RNA) where: Base-Base interactions energy: -438.249 where: short stacking energy: -170.396 Base-Backbone interact. energy: -0.001 local terms energy: -163.864347 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -587.826210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.826210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.030462 (E_RNA) where: Base-Base interactions energy: -436.020 where: short stacking energy: -172.656 Base-Backbone interact. energy: -0.003 local terms energy: -152.007060 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -581.785617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.891099 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.001 local terms energy: -163.588298 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -49.741 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: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -587.324383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.324383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715376 (E_RNA) where: Base-Base interactions energy: -429.010 where: short stacking energy: -166.564 Base-Backbone interact. energy: -0.000 local terms energy: -158.705485 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -48.060 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -579.527478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.527478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789317 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.001 local terms energy: -158.441105 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -558.411918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.411918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.137357 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.022 local terms energy: -142.755300 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.725 (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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -499.470095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.470095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.352511 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -132.560 Base-Backbone interact. energy: 1.415 local terms energy: -141.798467 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -494.879545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.879545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.244910 (E_RNA) where: Base-Base interactions energy: -382.759 where: short stacking energy: -142.931 Base-Backbone interact. energy: 2.685 local terms energy: -116.170868 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -499.518560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.518560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.252138 (E_RNA) where: Base-Base interactions energy: -365.975 where: short stacking energy: -134.415 Base-Backbone interact. energy: -0.324 local terms energy: -133.953850 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -606.856058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.961171 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -172.414 Base-Backbone interact. energy: -0.164 local terms energy: -161.507900 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.996 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -599.010249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.161311 (E_RNA) where: Base-Base interactions energy: -437.841 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.004 local terms energy: -161.315907 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -50.280 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: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -595.418246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.418246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638418 (E_RNA) where: Base-Base interactions energy: -432.168 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.002 local terms energy: -163.468393 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.162 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -591.008123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.008123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.504301 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.003 local terms energy: -156.362005 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -51.188 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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -584.748657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061436 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.007 local terms energy: -157.941709 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.618 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: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -579.848547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.238328 (E_RNA) where: Base-Base interactions energy: -422.974 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.001 local terms energy: -157.264241 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.565 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: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -560.457160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.457160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.710934 (E_RNA) where: Base-Base interactions energy: -415.721 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.002 local terms energy: -144.988653 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -49.904 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: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -514.168183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.168183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.639599 (E_RNA) where: Base-Base interactions energy: -373.445 where: short stacking energy: -130.541 Base-Backbone interact. energy: 1.302 local terms energy: -142.497059 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -495.733772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.733772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.262249 (E_RNA) where: Base-Base interactions energy: -369.554 where: short stacking energy: -136.130 Base-Backbone interact. energy: -0.255 local terms energy: -126.452482 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -35.439 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -478.012687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.012687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.732145 (E_RNA) where: Base-Base interactions energy: -364.612 where: short stacking energy: -127.330 Base-Backbone interact. energy: -0.486 local terms energy: -113.633646 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -604.086757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284466 (E_RNA) where: Base-Base interactions energy: -444.819 where: short stacking energy: -170.258 Base-Backbone interact. energy: -0.001 local terms energy: -159.464937 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -599.607971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.607971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737981 (E_RNA) where: Base-Base interactions energy: -435.986 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.008 local terms energy: -163.743349 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -48.924 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -602.155152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.155152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.437340 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.001 local terms energy: -170.958976 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -49.983 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -587.900230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.553033 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.000 local terms energy: -159.070608 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -48.683 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -589.438022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.438022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522771 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.002 local terms energy: -164.715689 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -563.123777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.284569 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -169.571 Base-Backbone interact. energy: -0.004 local terms energy: -139.052315 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -575.106354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.106354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.514654 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.001 local terms energy: -166.229372 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -499.649000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.649000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.325581 (E_RNA) where: Base-Base interactions energy: -364.562 where: short stacking energy: -131.185 Base-Backbone interact. energy: -0.606 local terms energy: -135.157461 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -486.342028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.342028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.681085 (E_RNA) where: Base-Base interactions energy: -368.193 where: short stacking energy: -141.086 Base-Backbone interact. energy: 3.584 local terms energy: -123.071601 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 1.339 (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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -486.552998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.552998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.283628 (E_RNA) where: Base-Base interactions energy: -371.542 where: short stacking energy: -139.055 Base-Backbone interact. energy: 1.556 local terms energy: -117.298189 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -39.965 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: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -610.521091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.521091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.958923 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.021 local terms energy: -172.775970 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -601.127378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.127378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342826 (E_RNA) where: Base-Base interactions energy: -436.282 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.005 local terms energy: -165.055798 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -600.086868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.086868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.321062 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.239 local terms energy: -160.168179 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.759 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: 248 Temperature: 1.050000 Total energy: -591.335302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.646166 (E_RNA) where: Base-Base interactions energy: -433.656 where: short stacking energy: -170.083 Base-Backbone interact. energy: -0.002 local terms energy: -157.988315 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -585.167489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.167489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.205477 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.001 local terms energy: -147.349314 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -567.053020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.053020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196282 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.134 local terms energy: -144.615498 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -577.621009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.621009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.804550 (E_RNA) where: Base-Base interactions energy: -427.513 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.001 local terms energy: -150.291178 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -49.406 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: 248 Temperature: 1.250000 Total energy: -500.099551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.099551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.154850 (E_RNA) where: Base-Base interactions energy: -366.201 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.075 local terms energy: -135.878738 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -492.400812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.400812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.410009 (E_RNA) where: Base-Base interactions energy: -370.588 where: short stacking energy: -138.097 Base-Backbone interact. energy: -0.476 local terms energy: -126.345663 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 5.009 (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: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -492.899510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.899510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.068363 (E_RNA) where: Base-Base interactions energy: -363.437 where: short stacking energy: -130.160 Base-Backbone interact. energy: -0.212 local terms energy: -130.419143 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -607.699302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.699302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.776429 (E_RNA) where: Base-Base interactions energy: -438.723 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.002 local terms energy: -169.051420 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -604.189922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735811 (E_RNA) where: Base-Base interactions energy: -440.192 where: short stacking energy: -172.339 Base-Backbone interact. energy: -0.001 local terms energy: -164.543168 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -51.238 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -602.168786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.168786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.408603 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -172.714 Base-Backbone interact. energy: -0.001 local terms energy: -159.939944 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -586.807534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.807534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063658 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -167.543 Base-Backbone interact. energy: -0.156 local terms energy: -148.822533 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -47.395 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: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -595.401824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886896 (E_RNA) where: Base-Base interactions energy: -432.783 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.025 local terms energy: -163.079715 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -580.530390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.530390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037483 (E_RNA) where: Base-Base interactions energy: -420.335 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.017 local terms energy: -160.685281 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.910 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: 249 Temperature: 1.200000 Total energy: -546.498288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.498288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.735815 (E_RNA) where: Base-Base interactions energy: -415.846 where: short stacking energy: -158.086 Base-Backbone interact. energy: -0.088 local terms energy: -130.800930 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -514.237812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.237812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.909030 (E_RNA) where: Base-Base interactions energy: -377.684 where: short stacking energy: -143.686 Base-Backbone interact. energy: 0.294 local terms energy: -140.519159 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -40.620 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -490.953274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.953274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.654772 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.037 local terms energy: -113.314878 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -499.792243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.155101 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.222 local terms energy: -125.988670 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -40.718 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -612.721389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.721389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.743346 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.041 local terms energy: -169.080082 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -611.057315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.057315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.286213 (E_RNA) where: Base-Base interactions energy: -439.790 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.001 local terms energy: -171.495198 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -52.844 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -583.168955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.168955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223165 (E_RNA) where: Base-Base interactions energy: -429.418 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.239 local terms energy: -153.566054 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -47.644 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: 250 Temperature: 1.050000 Total energy: -591.145266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.145266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667790 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.001 local terms energy: -151.708530 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -51.908 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: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.323207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.466892 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.281 local terms energy: -155.152902 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -577.058120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.058120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603812 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.001 local terms energy: -157.494518 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -507.927522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.927522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.926630 (E_RNA) where: Base-Base interactions energy: -375.089 where: short stacking energy: -137.212 Base-Backbone interact. energy: -0.639 local terms energy: -133.198422 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 0.999 (S_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: 250 Temperature: 1.250000 Total energy: -537.803061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.803061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.161253 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.166 local terms energy: -136.977655 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -494.980396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.146650 (E_RNA) where: Base-Base interactions energy: -378.723 where: short stacking energy: -139.270 Base-Backbone interact. energy: 1.802 local terms energy: -122.226458 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -498.620484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.620484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.909682 (E_RNA) where: Base-Base interactions energy: -372.951 where: short stacking energy: -138.796 Base-Backbone interact. energy: -0.043 local terms energy: -128.915269 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -607.254733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.254733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.452283 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -169.484 Base-Backbone interact. energy: -0.401 local terms energy: -170.915908 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -600.689133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.689133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822096 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.003 local terms energy: -161.261778 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -599.805454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.805454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912755 (E_RNA) where: Base-Base interactions energy: -438.957 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.001 local terms energy: -160.954550 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.830 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: 251 Temperature: 1.050000 Total energy: -588.480742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.480742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.609139 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.000 local terms energy: -156.602232 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -47.595 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: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -580.766009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.766009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790041 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.000 local terms energy: -151.610830 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -589.066914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.066914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.289727 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -161.238 Base-Backbone interact. energy: -0.001 local terms energy: -159.764921 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -512.727918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.727918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.073835 (E_RNA) where: Base-Base interactions energy: -378.191 where: short stacking energy: -136.627 Base-Backbone interact. energy: 1.426 local terms energy: -136.308888 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -558.605426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.605426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.826525 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.003 local terms energy: -135.070180 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.667 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -513.180539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.180539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.358477 (E_RNA) where: Base-Base interactions energy: -386.960 where: short stacking energy: -141.381 Base-Backbone interact. energy: -1.879 local terms energy: -125.519701 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -498.450267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.450267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.669972 (E_RNA) where: Base-Base interactions energy: -376.008 where: short stacking energy: -131.928 Base-Backbone interact. energy: 1.669 local terms energy: -128.331065 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -603.906247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.906247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.088429 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -172.845 Base-Backbone interact. energy: -0.001 local terms energy: -156.722449 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -592.637916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.637916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879550 (E_RNA) where: Base-Base interactions energy: -435.577 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.003 local terms energy: -157.300426 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -51.405 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -598.596022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.596022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.087431 (E_RNA) where: Base-Base interactions energy: -437.695 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.004 local terms energy: -161.388614 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -598.337805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.525327 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.000 local terms energy: -160.432865 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -49.766 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -589.045139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.045139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.519545 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.000 local terms energy: -160.252586 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -49.544 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -576.004110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.004110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.157859 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.009 local terms energy: -141.755999 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -49.521 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: 252 Temperature: 1.200000 Total energy: -559.250580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.250580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.846228 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.012 local terms energy: -150.205422 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.596 (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: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -480.853352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.853352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.597002 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -121.413 Base-Backbone interact. energy: -0.660 local terms energy: -127.313152 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -492.764017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.764017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.804708 (E_RNA) where: Base-Base interactions energy: -383.042 where: short stacking energy: -141.154 Base-Backbone interact. energy: 0.472 local terms energy: -113.234238 where: bonds (distance) C4'-P energy: -9.116 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -472.844713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.844713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.265184 (E_RNA) where: Base-Base interactions energy: -350.399 where: short stacking energy: -140.077 Base-Backbone interact. energy: 0.536 local terms energy: -126.402881 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -605.358707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.657689 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.212 local terms energy: -172.845013 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -593.253298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943558 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.004 local terms energy: -159.866887 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -50.308 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -598.450726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.450726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.709521 (E_RNA) where: Base-Base interactions energy: -436.218 where: short stacking energy: -171.581 Base-Backbone interact. energy: 0.584 local terms energy: -163.075475 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -592.074111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.074111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.399539 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.001 local terms energy: -154.917934 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -51.721 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -587.516550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.516550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.987087 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -166.510 Base-Backbone interact. energy: -0.000 local terms energy: -161.276598 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -563.739093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.739093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.080801 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.652 local terms energy: -153.554916 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -565.197078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.197078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.712204 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -163.472 Base-Backbone interact. energy: 0.505 local terms energy: -142.648140 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -498.110324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.859974 (E_RNA) where: Base-Base interactions energy: -379.252 where: short stacking energy: -127.436 Base-Backbone interact. energy: -0.400 local terms energy: -119.208138 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -497.641222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.641222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.228649 (E_RNA) where: Base-Base interactions energy: -368.866 where: short stacking energy: -134.071 Base-Backbone interact. energy: -0.180 local terms energy: -135.182346 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -469.650976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.650976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.205167 (E_RNA) where: Base-Base interactions energy: -351.405 where: short stacking energy: -129.823 Base-Backbone interact. energy: -0.587 local terms energy: -123.213031 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 5.554 (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: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -600.090773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.090773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.143794 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.006 local terms energy: -157.122301 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -597.787012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.787012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997260 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.001 local terms energy: -164.255549 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -603.753423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.753423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.985947 (E_RNA) where: Base-Base interactions energy: -436.656 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.000 local terms energy: -167.329532 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -52.344 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -600.169721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.169721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.308580 (E_RNA) where: Base-Base interactions energy: -437.292 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.289 local terms energy: -162.727252 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -49.976 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: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -579.052534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.052534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.373480 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.008 local terms energy: -150.483515 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -48.972 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: 254 Temperature: 1.150000 Total energy: -574.099920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.099920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.136845 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -160.824 Base-Backbone interact. energy: -0.001 local terms energy: -151.886684 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -571.419967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.419967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612033 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.059 local terms energy: -153.980851 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.897 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: 254 Temperature: 1.250000 Total energy: -503.665643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.665643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.038561 (E_RNA) where: Base-Base interactions energy: -380.875 where: short stacking energy: -145.926 Base-Backbone interact. energy: 2.514 local terms energy: -130.678261 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -502.080542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.080542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939216 (E_RNA) where: Base-Base interactions energy: -373.424 where: short stacking energy: -144.451 Base-Backbone interact. energy: 1.575 local terms energy: -135.090352 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 4.859 (S_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: 254 Temperature: 1.350000 Total energy: -473.739247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.739247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.953892 (E_RNA) where: Base-Base interactions energy: -358.039 where: short stacking energy: -130.164 Base-Backbone interact. energy: 0.372 local terms energy: -117.286691 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -596.513973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.513973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772150 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -177.587 Base-Backbone interact. energy: -0.002 local terms energy: -152.650021 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.687 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -607.764816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.764816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.916047 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.000 local terms energy: -168.068372 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -53.895 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: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -600.754703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.754703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.980873 (E_RNA) where: Base-Base interactions energy: -436.393 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.593 local terms energy: -163.994804 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -584.805716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.805716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.978945 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.042 local terms energy: -154.711712 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.164 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -585.955934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.955934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.286212 (E_RNA) where: Base-Base interactions energy: -429.812 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.003 local terms energy: -156.471612 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -564.314993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.314993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571562 (E_RNA) where: Base-Base interactions energy: -405.393 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.002 local terms energy: -160.559123 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -555.596185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.596185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.765226 (E_RNA) where: Base-Base interactions energy: -411.202 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.000 local terms energy: -144.563055 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -510.691956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.691956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.078904 (E_RNA) where: Base-Base interactions energy: -387.265 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.947 local terms energy: -122.866579 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -13.742 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -499.795296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.795296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435025 (E_RNA) where: Base-Base interactions energy: -375.406 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.359 local terms energy: -124.670015 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -483.532096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.532096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.084234 (E_RNA) where: Base-Base interactions energy: -372.450 where: short stacking energy: -141.616 Base-Backbone interact. energy: 0.267 local terms energy: -111.900931 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -37.939 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: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -612.946317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.946317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.185733 (E_RNA) where: Base-Base interactions energy: -446.538 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.000 local terms energy: -166.647751 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -592.588014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.588014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067378 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.011 local terms energy: -162.174102 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -50.818 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: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -598.588405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.588405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.951602 (E_RNA) where: Base-Base interactions energy: -439.917 where: short stacking energy: -169.605 Base-Backbone interact. energy: -0.001 local terms energy: -159.033019 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.680 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: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -578.370509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636910 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.125 local terms energy: -149.083694 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -47.922 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -589.394555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.394555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.680272 (E_RNA) where: Base-Base interactions energy: -433.376 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.000 local terms energy: -156.924794 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -578.922162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.296600 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.001 local terms energy: -150.300014 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -561.143535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.143535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336036 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.001 local terms energy: -143.888951 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -512.775979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.775979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.154880 (E_RNA) where: Base-Base interactions energy: -388.697 where: short stacking energy: -139.643 Base-Backbone interact. energy: 1.161 local terms energy: -130.619310 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -513.417095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.417095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.073088 (E_RNA) where: Base-Base interactions energy: -363.446 where: short stacking energy: -140.137 Base-Backbone interact. energy: 1.875 local terms energy: -152.502554 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -42.710 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -486.897626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.897626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.113014 (E_RNA) where: Base-Base interactions energy: -357.388 where: short stacking energy: -135.394 Base-Backbone interact. energy: 2.691 local terms energy: -133.415787 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -607.418974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.418974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.737822 (E_RNA) where: Base-Base interactions energy: -449.857 where: short stacking energy: -173.738 Base-Backbone interact. energy: -0.001 local terms energy: -157.879688 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -597.352804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561575 (E_RNA) where: Base-Base interactions energy: -432.278 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.182 local terms energy: -165.101081 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.693 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -592.712028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.712028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.930722 (E_RNA) where: Base-Base interactions energy: -430.295 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.006 local terms energy: -162.630463 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -595.925104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141000 (E_RNA) where: Base-Base interactions energy: -431.656 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.000 local terms energy: -164.498446 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -570.869363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.869363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162543 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.001 local terms energy: -147.866436 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -578.883800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601275 (E_RNA) where: Base-Base interactions energy: -425.520 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.004 local terms energy: -154.115089 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -562.435894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.435894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.753770 (E_RNA) where: Base-Base interactions energy: -419.112 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.012 local terms energy: -143.988665 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -513.568861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.568861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.812836 (E_RNA) where: Base-Base interactions energy: -380.722 where: short stacking energy: -144.118 Base-Backbone interact. energy: -1.095 local terms energy: -131.996108 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -508.178613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.178613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.500753 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -135.687 Base-Backbone interact. energy: 0.053 local terms energy: -119.277699 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -40.553 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -464.094721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.094721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.861480 (E_RNA) where: Base-Base interactions energy: -344.248 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.774 local terms energy: -120.838781 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -609.578459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.578459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.747359 (E_RNA) where: Base-Base interactions energy: -444.879 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.000 local terms energy: -164.868464 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -604.494283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.494283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.692075 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.002 local terms energy: -162.175674 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -50.788 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -594.331830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895032 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.000 local terms energy: -163.445218 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.770 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -586.237840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.237840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.439261 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.213 local terms energy: -158.555869 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -583.060248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.060248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.348804 (E_RNA) where: Base-Base interactions energy: -428.078 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.001 local terms energy: -155.660312 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -569.459212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.924164 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.002 local terms energy: -141.895439 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -564.593232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.593232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804294 (E_RNA) where: Base-Base interactions energy: -428.540 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.001 local terms energy: -136.263071 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -49.086 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -517.849822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.849822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.998883 (E_RNA) where: Base-Base interactions energy: -373.461 where: short stacking energy: -141.789 Base-Backbone interact. energy: 3.544 local terms energy: -149.082372 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 1.149 (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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -504.531941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.531941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.965091 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -148.247 Base-Backbone interact. energy: 3.317 local terms energy: -118.708166 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -493.780770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.780770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.072763 (E_RNA) where: Base-Base interactions energy: -376.674 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.086 local terms energy: -118.313447 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 1.292 (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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -606.321928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.321928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403204 (E_RNA) where: Base-Base interactions energy: -445.915 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.001 local terms energy: -160.487567 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.690 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: 259 Temperature: 0.950000 Total energy: -603.302196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.302196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.464973 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.000 local terms energy: -167.352644 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -595.673862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.673862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.873998 (E_RNA) where: Base-Base interactions energy: -435.486 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.001 local terms energy: -160.386976 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -585.421738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.421738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849233 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.009 local terms energy: -154.829714 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.371 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: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -580.748083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330703 (E_RNA) where: Base-Base interactions energy: -424.831 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.001 local terms energy: -156.499214 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.761 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -557.688719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.688719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.288130 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.131 local terms energy: -147.462706 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -563.092521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.092521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.907076 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.017 local terms energy: -150.166165 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -48.040 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -514.745774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.745774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.195127 (E_RNA) where: Base-Base interactions energy: -387.294 where: short stacking energy: -145.900 Base-Backbone interact. energy: 7.375 local terms energy: -135.276294 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -39.326 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -499.153795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.153795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.004248 (E_RNA) where: Base-Base interactions energy: -358.543 where: short stacking energy: -132.565 Base-Backbone interact. energy: -2.192 local terms energy: -139.269519 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -480.358415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.358415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.512132 (E_RNA) where: Base-Base interactions energy: -354.472 where: short stacking energy: -135.346 Base-Backbone interact. energy: -0.024 local terms energy: -129.016080 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -39.255 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: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -609.862507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.862507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.313049 (E_RNA) where: Base-Base interactions energy: -441.536 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.001 local terms energy: -168.776499 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -601.188706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.188706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365428 (E_RNA) where: Base-Base interactions energy: -439.310 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.000 local terms energy: -162.055032 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -595.149001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.149001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580031 (E_RNA) where: Base-Base interactions energy: -441.146 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.003 local terms energy: -154.430173 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -582.467720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.467720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.865373 (E_RNA) where: Base-Base interactions energy: -431.369 where: short stacking energy: -169.108 Base-Backbone interact. energy: -0.006 local terms energy: -151.490197 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -582.604083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.932115 (E_RNA) where: Base-Base interactions energy: -422.394 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.241 local terms energy: -160.296514 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -567.597476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.597476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.735382 (E_RNA) where: Base-Base interactions energy: -424.372 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.000 local terms energy: -143.363429 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -563.884661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.073138 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.306 local terms energy: -150.493126 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -503.655431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.655431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.029436 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -138.684 Base-Backbone interact. energy: 0.011 local terms energy: -126.671529 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -36.954 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -523.617702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.617702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.801751 (E_RNA) where: Base-Base interactions energy: -383.080 where: short stacking energy: -141.157 Base-Backbone interact. energy: 1.043 local terms energy: -142.764302 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -39.415 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -486.664143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.664143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.758919 (E_RNA) where: Base-Base interactions energy: -354.911 where: short stacking energy: -140.642 Base-Backbone interact. energy: 0.708 local terms energy: -134.556165 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -607.694376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.694376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.892075 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -174.215 Base-Backbone interact. energy: -0.130 local terms energy: -170.326029 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.257 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: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -603.407316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.407316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.911159 (E_RNA) where: Base-Base interactions energy: -440.497 where: short stacking energy: -173.730 Base-Backbone interact. energy: -0.240 local terms energy: -163.607995 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -602.932337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.165111 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.001 local terms energy: -167.819138 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -51.111 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: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -590.773053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.773053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.190072 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.004 local terms energy: -157.428050 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -572.531257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.948962 (E_RNA) where: Base-Base interactions energy: -431.818 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.083 local terms energy: -141.047748 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.220 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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -567.467724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.467724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.572636 (E_RNA) where: Base-Base interactions energy: -420.914 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.001 local terms energy: -146.658206 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -49.370 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -560.547565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.547565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.064537 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.001 local terms energy: -141.798523 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -499.411719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.411719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.465614 (E_RNA) where: Base-Base interactions energy: -373.526 where: short stacking energy: -135.721 Base-Backbone interact. energy: -1.153 local terms energy: -129.786370 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -488.604627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.604627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.061880 (E_RNA) where: Base-Base interactions energy: -357.645 where: short stacking energy: -128.683 Base-Backbone interact. energy: 1.210 local terms energy: -133.626867 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -478.310198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.310198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.965579 (E_RNA) where: Base-Base interactions energy: -357.244 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.118 local terms energy: -122.603458 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -34.723 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -604.198936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.198936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.333436 (E_RNA) where: Base-Base interactions energy: -442.433 where: short stacking energy: -175.602 Base-Backbone interact. energy: -0.042 local terms energy: -161.859085 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.051 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: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -595.747775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.747775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918509 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.007 local terms energy: -157.406898 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -600.778925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.778925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.825573 (E_RNA) where: Base-Base interactions energy: -434.715 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.001 local terms energy: -166.109654 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -590.426789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974654 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.002 local terms energy: -155.688569 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -51.231 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: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -580.625828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.625828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.833636 (E_RNA) where: Base-Base interactions energy: -419.818 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.003 local terms energy: -161.012934 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -562.762413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.762413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272427 (E_RNA) where: Base-Base interactions energy: -424.800 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.132 local terms energy: -138.340506 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -563.131376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.456964 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.004 local terms energy: -136.651784 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -493.352359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.352359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.833297 (E_RNA) where: Base-Base interactions energy: -381.449 where: short stacking energy: -140.679 Base-Backbone interact. energy: 2.224 local terms energy: -114.608199 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -481.836388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.836388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.886342 (E_RNA) where: Base-Base interactions energy: -365.500 where: short stacking energy: -140.362 Base-Backbone interact. energy: 2.149 local terms energy: -121.535855 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -497.426009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.426009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.924609 (E_RNA) where: Base-Base interactions energy: -368.173 where: short stacking energy: -135.148 Base-Backbone interact. energy: -0.036 local terms energy: -129.715488 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -607.419897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.419897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.621922 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.001 local terms energy: -161.283166 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -48.495 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: 263 Temperature: 0.950000 Total energy: -594.791820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.791820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.176732 (E_RNA) where: Base-Base interactions energy: -426.374 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.000 local terms energy: -168.802757 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.153 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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -585.101849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496605 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -167.114 Base-Backbone interact. energy: -0.001 local terms energy: -153.635062 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -578.871536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.871536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369349 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.639 local terms energy: -160.280175 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.111 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -591.302533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.496099 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -169.618 Base-Backbone interact. energy: -0.004 local terms energy: -152.359736 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.989 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -567.484507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.484507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758597 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.006 local terms energy: -133.067014 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -562.841137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926393 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.005 local terms energy: -142.223236 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -491.087747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.087747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.769925 (E_RNA) where: Base-Base interactions energy: -380.312 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.070 local terms energy: -112.387975 where: bonds (distance) C4'-P energy: -12.751 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 1.682 (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: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -481.780945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.780945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.953546 (E_RNA) where: Base-Base interactions energy: -356.857 where: short stacking energy: -130.734 Base-Backbone interact. energy: -0.266 local terms energy: -128.831099 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -34.741 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: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -510.418420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.418420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.451684 (E_RNA) where: Base-Base interactions energy: -374.485 where: short stacking energy: -141.858 Base-Backbone interact. energy: -1.950 local terms energy: -136.016257 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -601.244847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320706 (E_RNA) where: Base-Base interactions energy: -438.115 where: short stacking energy: -165.457 Base-Backbone interact. energy: -0.001 local terms energy: -163.204888 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.303 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -610.381814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.381814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.558314 (E_RNA) where: Base-Base interactions energy: -446.003 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.817 local terms energy: -163.738322 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -583.856098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.856098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.985719 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.001 local terms energy: -160.276385 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -587.159322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.159322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.260439 (E_RNA) where: Base-Base interactions energy: -429.182 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.010 local terms energy: -158.068393 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.184 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -574.503771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.885416 (E_RNA) where: Base-Base interactions energy: -426.362 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.247 local terms energy: -148.276151 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -577.065883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.065883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.489139 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.007 local terms energy: -155.414968 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -553.814462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549889 (E_RNA) where: Base-Base interactions energy: -408.402 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.006 local terms energy: -146.141804 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.800 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -507.903887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.903887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.250430 (E_RNA) where: Base-Base interactions energy: -373.223 where: short stacking energy: -139.863 Base-Backbone interact. energy: -0.018 local terms energy: -136.009133 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -506.813953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.813953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.259977 (E_RNA) where: Base-Base interactions energy: -375.224 where: short stacking energy: -142.161 Base-Backbone interact. energy: -0.875 local terms energy: -131.160077 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -491.198998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.198998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.401880 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -135.732 Base-Backbone interact. energy: 1.846 local terms energy: -130.092841 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -605.921490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.921490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.428819 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.001 local terms energy: -168.496870 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -52.534 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: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -598.720183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913730 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.000 local terms energy: -161.987240 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -590.516943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.516943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.749801 (E_RNA) where: Base-Base interactions energy: -439.684 where: short stacking energy: -171.184 Base-Backbone interact. energy: -0.002 local terms energy: -151.064187 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -48.847 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -585.802397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.802397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.841469 (E_RNA) where: Base-Base interactions energy: -430.130 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.002 local terms energy: -156.739091 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -580.853611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040534 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.023 local terms energy: -156.145518 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -48.949 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -568.412497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.412497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.617376 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.010 local terms energy: -150.095951 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -568.159984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.159984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365801 (E_RNA) where: Base-Base interactions energy: -429.650 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.281 local terms energy: -138.435090 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -513.620566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.620566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.111995 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -141.570 Base-Backbone interact. energy: 2.798 local terms energy: -132.617346 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -486.805238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.805238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.818755 (E_RNA) where: Base-Base interactions energy: -367.714 where: short stacking energy: -138.026 Base-Backbone interact. energy: -0.410 local terms energy: -120.695345 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 2.014 (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: 265 Temperature: 1.350000 Total energy: -494.469055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.469055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.111568 (E_RNA) where: Base-Base interactions energy: -374.983 where: short stacking energy: -138.466 Base-Backbone interact. energy: -0.518 local terms energy: -119.610821 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -40.909 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: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -601.184555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.396341 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.042 local terms energy: -164.897643 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -602.213183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.213183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.341142 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.001 local terms energy: -160.452334 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.464 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -597.202477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.202477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570777 (E_RNA) where: Base-Base interactions energy: -441.110 where: short stacking energy: -170.753 Base-Backbone interact. energy: -0.003 local terms energy: -156.671421 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -584.768872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.927519 (E_RNA) where: Base-Base interactions energy: -429.939 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.049 local terms energy: -155.082036 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -579.088016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.382832 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.240 local terms energy: -149.594800 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -50.113 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -571.276178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.276178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.478172 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.001 local terms energy: -148.464464 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -48.612 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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -567.854490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.854490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.272821 (E_RNA) where: Base-Base interactions energy: -423.980 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.001 local terms energy: -144.291517 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -508.006842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.006842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.414367 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -136.005 Base-Backbone interact. energy: -0.008 local terms energy: -126.298827 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -36.825 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: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -507.031058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.031058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.707841 (E_RNA) where: Base-Base interactions energy: -375.650 where: short stacking energy: -137.840 Base-Backbone interact. energy: -2.284 local terms energy: -129.774048 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -39.120 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: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -484.198347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.198347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.163266 (E_RNA) where: Base-Base interactions energy: -364.164 where: short stacking energy: -137.051 Base-Backbone interact. energy: 1.553 local terms energy: -122.552576 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -607.876136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.876136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.012954 (E_RNA) where: Base-Base interactions energy: -442.008 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.001 local terms energy: -166.004231 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -593.421737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698158 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -170.821 Base-Backbone interact. energy: -0.001 local terms energy: -156.043921 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -601.486400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.486400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.778086 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.000 local terms energy: -171.498387 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -50.744 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: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -579.798356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.798356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156687 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -140.468941 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -580.094971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.235303 (E_RNA) where: Base-Base interactions energy: -433.422 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.293 local terms energy: -146.519421 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -567.150042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.150042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.405618 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.306 local terms energy: -148.586864 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -47.614 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -563.860804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.860804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.073166 (E_RNA) where: Base-Base interactions energy: -415.938 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.001 local terms energy: -148.133749 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -49.027 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: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -499.948577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.948577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.552423 (E_RNA) where: Base-Base interactions energy: -379.317 where: short stacking energy: -133.031 Base-Backbone interact. energy: 1.998 local terms energy: -123.232841 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -492.371792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.371792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.780989 (E_RNA) where: Base-Base interactions energy: -366.601 where: short stacking energy: -140.887 Base-Backbone interact. energy: -0.374 local terms energy: -126.806294 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -462.038269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.038269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.364065 (E_RNA) where: Base-Base interactions energy: -344.952 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.048 local terms energy: -118.364365 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -614.213517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.213517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.420614 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -169.468 Base-Backbone interact. energy: -0.001 local terms energy: -173.750904 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -52.425 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: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -609.642853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.642853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.782408 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.003 local terms energy: -169.220602 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -51.183 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.185979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299628 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -170.764 Base-Backbone interact. energy: -0.003 local terms energy: -155.075330 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -584.749467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.749467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.065700 (E_RNA) where: Base-Base interactions energy: -436.821 where: short stacking energy: -167.676 Base-Backbone interact. energy: -0.002 local terms energy: -148.292382 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -571.717352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.717352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051744 (E_RNA) where: Base-Base interactions energy: -423.331 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.361 local terms energy: -148.359653 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -576.958248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.958248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298330 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.218 local terms energy: -151.477974 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.187 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: 7, replica: 1 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -572.168241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.529805 (E_RNA) where: Base-Base interactions energy: -415.142 where: short stacking energy: -153.671 Base-Backbone interact. energy: -0.005 local terms energy: -157.383147 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.901 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -520.228690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.228690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.286328 (E_RNA) where: Base-Base interactions energy: -392.478 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.536 local terms energy: -128.272531 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -474.740726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.740726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.002703 (E_RNA) where: Base-Base interactions energy: -351.805 where: short stacking energy: -138.053 Base-Backbone interact. energy: 1.862 local terms energy: -128.059731 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -456.612520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.612520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.021934 (E_RNA) where: Base-Base interactions energy: -349.449 where: short stacking energy: -131.836 Base-Backbone interact. energy: 0.163 local terms energy: -113.736240 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -605.535104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.535104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.752661 (E_RNA) where: Base-Base interactions energy: -443.749 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.007 local terms energy: -161.995801 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -604.543287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691748 (E_RNA) where: Base-Base interactions energy: -438.760 where: short stacking energy: -168.928 Base-Backbone interact. energy: -0.003 local terms energy: -165.927870 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -600.826254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.826254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.028604 (E_RNA) where: Base-Base interactions energy: -440.217 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.575 local terms energy: -160.236441 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -583.656323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.701175 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.001 local terms energy: -161.469285 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -585.745947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.745947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.242158 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.236 local terms energy: -155.810430 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -582.040453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.040453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.381167 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.002 local terms energy: -151.446638 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -48.234 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -566.271569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.271569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.499427 (E_RNA) where: Base-Base interactions energy: -420.634 where: short stacking energy: -163.209 Base-Backbone interact. energy: -0.002 local terms energy: -145.863781 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -511.848876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.848876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849363 (E_RNA) where: Base-Base interactions energy: -369.461 where: short stacking energy: -143.375 Base-Backbone interact. energy: -0.393 local terms energy: -145.551796 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -503.064227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.064227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.692027 (E_RNA) where: Base-Base interactions energy: -379.595 where: short stacking energy: -141.512 Base-Backbone interact. energy: 3.539 local terms energy: -127.635776 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -467.170484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.170484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.096327 (E_RNA) where: Base-Base interactions energy: -352.621 where: short stacking energy: -127.651 Base-Backbone interact. energy: 0.298 local terms energy: -118.773421 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -616.826454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.826454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.032335 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.285 local terms energy: -171.425029 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -51.498 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -597.143307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.143307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.357875 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.025 local terms energy: -162.937335 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -595.736405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.995374 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.003 local terms energy: -161.248463 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -589.375193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.375193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.496646 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.001 local terms energy: -153.487917 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -591.103349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.469632 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.001 local terms energy: -162.234779 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -562.531326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.830366 (E_RNA) where: Base-Base interactions energy: -420.475 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.007 local terms energy: -142.348896 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -569.033943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.033943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495677 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.001 local terms energy: -149.978879 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -520.209210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.482591 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -147.405 Base-Backbone interact. energy: 0.256 local terms energy: -140.583947 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -498.831864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.831864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.912232 (E_RNA) where: Base-Base interactions energy: -365.379 where: short stacking energy: -131.459 Base-Backbone interact. energy: 2.559 local terms energy: -137.092262 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -508.964816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.964816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.889965 (E_RNA) where: Base-Base interactions energy: -382.847 where: short stacking energy: -143.073 Base-Backbone interact. energy: -0.702 local terms energy: -126.341746 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -613.354869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.354869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.387992 (E_RNA) where: Base-Base interactions energy: -444.895 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.002 local terms energy: -168.491284 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.361 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: 271 Temperature: 0.950000 Total energy: -603.818300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.134923 (E_RNA) where: Base-Base interactions energy: -446.275 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.001 local terms energy: -157.859158 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -51.119 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: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -600.900538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.250776 (E_RNA) where: Base-Base interactions energy: -437.660 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.003 local terms energy: -163.786946 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -587.755655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.755655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.856770 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.000 local terms energy: -151.340363 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -47.200 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: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -592.519349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.519349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.636245 (E_RNA) where: Base-Base interactions energy: -444.086 where: short stacking energy: -171.049 Base-Backbone interact. energy: -0.001 local terms energy: -148.549836 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -48.797 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: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -579.981743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.981743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.287851 (E_RNA) where: Base-Base interactions energy: -426.070 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.002 local terms energy: -154.216174 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.507 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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -549.798448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.798448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660881 (E_RNA) where: Base-Base interactions energy: -404.721 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.010 local terms energy: -145.929264 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -524.520972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.520972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.724056 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -136.890 Base-Backbone interact. energy: -1.415 local terms energy: -136.154297 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -508.187137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.187137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.313131 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -139.408 Base-Backbone interact. energy: -1.217 local terms energy: -144.845576 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -478.421347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.421347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.314717 (E_RNA) where: Base-Base interactions energy: -369.770 where: short stacking energy: -139.019 Base-Backbone interact. energy: -1.815 local terms energy: -108.729283 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -38.834 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -612.704034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.704034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.140665 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -169.811 Base-Backbone interact. energy: -0.001 local terms energy: -173.007814 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -49.441 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: 272 Temperature: 0.950000 Total energy: -603.395409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.395409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.431383 (E_RNA) where: Base-Base interactions energy: -448.353 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.001 local terms energy: -155.077741 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -590.362250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.522623 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.083 local terms energy: -155.694381 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -587.707552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906938 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.007 local terms energy: -157.942368 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -591.188220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.188220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.409402 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -164.361 Base-Backbone interact. energy: -0.005 local terms energy: -159.479009 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -591.569720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.569720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778144 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.001 local terms energy: -159.414036 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -52.206 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -562.147502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.147502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.575470 (E_RNA) where: Base-Base interactions energy: -413.748 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.002 local terms energy: -148.824665 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.405 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: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -526.117270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.117270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.421241 (E_RNA) where: Base-Base interactions energy: -396.967 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.232 local terms energy: -129.222386 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -499.985750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.985750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.381060 (E_RNA) where: Base-Base interactions energy: -359.219 where: short stacking energy: -132.166 Base-Backbone interact. energy: -0.223 local terms energy: -144.187146 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -507.518492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.518492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.836085 (E_RNA) where: Base-Base interactions energy: -387.511 where: short stacking energy: -145.391 Base-Backbone interact. energy: 0.410 local terms energy: -120.734676 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -41.473 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -609.151668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.151668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.237550 (E_RNA) where: Base-Base interactions energy: -437.194 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.010 local terms energy: -172.033541 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -598.956406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.956406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.034079 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.001 local terms energy: -163.072922 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -591.895536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.895536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.660127 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.050 local terms energy: -159.164661 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -595.836273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.836273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284273 (E_RNA) where: Base-Base interactions energy: -434.234 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.157 local terms energy: -161.892311 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -577.154814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.269490 (E_RNA) where: Base-Base interactions energy: -434.312 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.014 local terms energy: -142.943797 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -47.966 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -578.085040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.475393 (E_RNA) where: Base-Base interactions energy: -421.650 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.001 local terms energy: -156.824486 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -48.419 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -575.057992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.057992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.529543 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -164.497 Base-Backbone interact. energy: -0.004 local terms energy: -143.814283 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -492.107618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.107618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.271863 (E_RNA) where: Base-Base interactions energy: -355.989 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.023 local terms energy: -137.259169 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -38.444 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: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -514.646529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.646529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.280345 (E_RNA) where: Base-Base interactions energy: -386.390 where: short stacking energy: -146.024 Base-Backbone interact. energy: 2.392 local terms energy: -132.282616 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -42.231 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -512.713378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.713378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.460793 (E_RNA) where: Base-Base interactions energy: -374.785 where: short stacking energy: -142.593 Base-Backbone interact. energy: 3.437 local terms energy: -142.113191 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -603.559503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.559503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799759 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.000 local terms energy: -168.140727 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -52.714 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -603.675575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.675575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.776856 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.005 local terms energy: -167.389026 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -601.315515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.315515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.703963 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.001 local terms energy: -164.995032 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -49.002 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -590.604720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.210099 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.002 local terms energy: -167.013113 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -577.790676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.944214 (E_RNA) where: Base-Base interactions energy: -419.558 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.078 local terms energy: -158.307668 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -568.793729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.793729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.384128 (E_RNA) where: Base-Base interactions energy: -418.956 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.046 local terms energy: -150.382165 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -49.329 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: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -563.096340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.419392 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -159.884 Base-Backbone interact. energy: -0.009 local terms energy: -136.776183 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -483.331528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.331528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.925996 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -143.654 Base-Backbone interact. energy: -0.279 local terms energy: -122.782036 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -501.647352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.647352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.123559 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.528 local terms energy: -115.905734 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -40.165 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: 274 Temperature: 1.350000 Total energy: -508.799988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.799988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.232520 (E_RNA) where: Base-Base interactions energy: -381.693 where: short stacking energy: -146.098 Base-Backbone interact. energy: 1.356 local terms energy: -129.895479 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -39.084 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: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -603.776894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897688 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -173.854 Base-Backbone interact. energy: -0.002 local terms energy: -160.180584 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -596.651442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.927412 (E_RNA) where: Base-Base interactions energy: -435.056 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.000 local terms energy: -161.870747 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.338 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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -603.506036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.506036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.720230 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.004 local terms energy: -161.899774 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -581.604152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.604152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005643 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.608 local terms energy: -155.945945 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -585.476346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.476346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.577268 (E_RNA) where: Base-Base interactions energy: -427.322 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.003 local terms energy: -158.450275 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -574.515403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739966 (E_RNA) where: Base-Base interactions energy: -424.882 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.043 local terms energy: -149.815183 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.675 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: 275 Temperature: 1.200000 Total energy: -571.779626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068332 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.002 local terms energy: -141.676610 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -46.985 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: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -515.959753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.959753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.417979 (E_RNA) where: Base-Base interactions energy: -393.097 where: short stacking energy: -140.596 Base-Backbone interact. energy: 2.785 local terms energy: -126.106442 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.375 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: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -469.011854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.011854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.715180 (E_RNA) where: Base-Base interactions energy: -349.983 where: short stacking energy: -132.752 Base-Backbone interact. energy: -0.119 local terms energy: -125.865176 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -514.436945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.436945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.132437 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -143.462 Base-Backbone interact. energy: 0.919 local terms energy: -126.449375 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -607.247880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.495547 (E_RNA) where: Base-Base interactions energy: -448.873 where: short stacking energy: -176.389 Base-Backbone interact. energy: -0.005 local terms energy: -158.617708 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -49.103 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -614.951959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.951959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.033519 (E_RNA) where: Base-Base interactions energy: -445.909 where: short stacking energy: -171.326 Base-Backbone interact. energy: -0.007 local terms energy: -169.118099 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -597.052187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.395988 (E_RNA) where: Base-Base interactions energy: -439.822 where: short stacking energy: -169.941 Base-Backbone interact. energy: -0.001 local terms energy: -157.572950 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.441124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.441124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.864620 (E_RNA) where: Base-Base interactions energy: -425.107 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.287 local terms energy: -162.470970 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.597313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859877 (E_RNA) where: Base-Base interactions energy: -438.255 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.041 local terms energy: -145.563708 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -574.930996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.113000 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.001 local terms energy: -148.521267 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -575.929365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.229242 (E_RNA) where: Base-Base interactions energy: -426.669 where: short stacking energy: -164.169 Base-Backbone interact. energy: -0.043 local terms energy: -149.516741 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -47.690 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -521.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.091871 (E_RNA) where: Base-Base interactions energy: -393.223 where: short stacking energy: -142.693 Base-Backbone interact. energy: 3.394 local terms energy: -132.262510 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -39.813 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -518.235814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.235814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.164052 (E_RNA) where: Base-Base interactions energy: -393.624 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.468 local terms energy: -125.071882 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -499.113920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.113920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.481506 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.239 local terms energy: -126.155215 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -608.416889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.416889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.550761 (E_RNA) where: Base-Base interactions energy: -447.550 where: short stacking energy: -175.314 Base-Backbone interact. energy: -0.001 local terms energy: -161.000543 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.243 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: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -598.595103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.595103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.656765 (E_RNA) where: Base-Base interactions energy: -444.056 where: short stacking energy: -165.813 Base-Backbone interact. energy: -0.002 local terms energy: -154.599507 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.595 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -608.060195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.060195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.141299 (E_RNA) where: Base-Base interactions energy: -448.818 where: short stacking energy: -178.725 Base-Backbone interact. energy: -0.001 local terms energy: -159.330879 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.081 (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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -593.958051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.958051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227326 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.239 local terms energy: -163.053514 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -587.326585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532700 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.001 local terms energy: -162.137862 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -579.088671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729626 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.002 local terms energy: -146.728298 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -572.967162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.435781 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.003 local terms energy: -149.840245 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -525.784247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.057977 (E_RNA) where: Base-Base interactions energy: -390.563 where: short stacking energy: -147.460 Base-Backbone interact. energy: 1.709 local terms energy: -138.203579 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -523.973578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.973578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.691101 (E_RNA) where: Base-Base interactions energy: -386.603 where: short stacking energy: -138.313 Base-Backbone interact. energy: 0.416 local terms energy: -138.504560 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -40.564 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -484.329495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.329495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.182644 (E_RNA) where: Base-Base interactions energy: -364.809 where: short stacking energy: -136.269 Base-Backbone interact. energy: -0.237 local terms energy: -121.802346 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -602.004496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.004496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.385967 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.002 local terms energy: -166.183774 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.585 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -598.377275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.984288 (E_RNA) where: Base-Base interactions energy: -435.590 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.006 local terms energy: -163.388128 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.207 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: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -601.540722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.540722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.912757 (E_RNA) where: Base-Base interactions energy: -437.110 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.006 local terms energy: -165.166531 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -591.941995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084018 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.250 local terms energy: -155.536125 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -50.148 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: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -587.735014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111145 (E_RNA) where: Base-Base interactions energy: -432.272 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.002 local terms energy: -155.837086 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -579.522812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.522812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588443 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.289 local terms energy: -152.156284 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -49.384 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: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -558.488709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.488709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111284 (E_RNA) where: Base-Base interactions energy: -416.505 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.006 local terms energy: -143.187340 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -516.322950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.322950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.607214 (E_RNA) where: Base-Base interactions energy: -388.360 where: short stacking energy: -138.824 Base-Backbone interact. energy: -0.353 local terms energy: -127.894278 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -38.232 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -505.713899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.713899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.940437 (E_RNA) where: Base-Base interactions energy: -391.332 where: short stacking energy: -143.308 Base-Backbone interact. energy: 1.072 local terms energy: -115.679916 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -490.828407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.828407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.155383 (E_RNA) where: Base-Base interactions energy: -369.209 where: short stacking energy: -143.645 Base-Backbone interact. energy: 1.183 local terms energy: -126.129642 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 3.327 (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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -606.319951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.319951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383159 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.121 local terms energy: -168.118960 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -51.402 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -595.855559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.855559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.015743 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.231 local terms energy: -156.310996 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -590.633851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.633851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.819868 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -167.095 Base-Backbone interact. energy: -0.003 local terms energy: -159.074605 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.805 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: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -590.507701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.668657 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.002 local terms energy: -164.307660 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -46.618 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -580.514288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.514288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.848870 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.009 local terms energy: -145.720796 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -577.151504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.151504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.462474 (E_RNA) where: Base-Base interactions energy: -420.492 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.002 local terms energy: -156.968241 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -49.731 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -570.991711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458845 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.001 local terms energy: -144.985586 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -521.528576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.528576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.302752 (E_RNA) where: Base-Base interactions energy: -385.977 where: short stacking energy: -144.630 Base-Backbone interact. energy: 1.041 local terms energy: -137.367508 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -510.943773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.943773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.214987 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -134.031 Base-Backbone interact. energy: -1.057 local terms energy: -128.773990 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -35.603 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -496.787826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.787826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.361233 (E_RNA) where: Base-Base interactions energy: -369.126 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.292 local terms energy: -127.942704 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -38.542 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: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -605.357760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.357760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.706653 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.001 local terms energy: -163.685878 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -600.821168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.821168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.948462 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.009 local terms energy: -163.894328 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -594.982573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.982573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.233937 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.003 local terms energy: -157.132459 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.664 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: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -590.898359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.898359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.332693 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.001 local terms energy: -151.985395 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -586.187689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.187689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.699141 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.042 local terms energy: -152.938892 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -578.105261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.105261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.292782 (E_RNA) where: Base-Base interactions energy: -425.665 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.244 local terms energy: -152.383867 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -567.182230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.433851 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.004 local terms energy: -139.409212 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -47.538 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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -527.997542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.392701 (E_RNA) where: Base-Base interactions energy: -398.344 where: short stacking energy: -145.842 Base-Backbone interact. energy: 3.302 local terms energy: -133.349809 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -41.031 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -500.641253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.641253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.167254 (E_RNA) where: Base-Base interactions energy: -362.514 where: short stacking energy: -135.080 Base-Backbone interact. energy: 4.049 local terms energy: -142.702319 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -488.139897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.139897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.175998 (E_RNA) where: Base-Base interactions energy: -353.512 where: short stacking energy: -132.983 Base-Backbone interact. energy: 1.131 local terms energy: -136.873096 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -608.609076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.609076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.747422 (E_RNA) where: Base-Base interactions energy: -452.497 where: short stacking energy: -174.564 Base-Backbone interact. energy: -0.001 local terms energy: -156.249723 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.731 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -594.755815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153383 (E_RNA) where: Base-Base interactions energy: -430.588 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.001 local terms energy: -164.564290 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -594.665331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.665331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885469 (E_RNA) where: Base-Base interactions energy: -436.208 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.125 local terms energy: -158.551951 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -48.939 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: 281 Temperature: 1.050000 Total energy: -594.826744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.826744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.950906 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.004 local terms energy: -156.343036 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.569 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -585.228422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.596634 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -163.616 Base-Backbone interact. energy: -0.000 local terms energy: -163.192763 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -574.668228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.992151 (E_RNA) where: Base-Base interactions energy: -419.547 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.046 local terms energy: -155.398369 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -555.508760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.843115 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.003 local terms energy: -141.400437 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -516.371296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.371296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.847017 (E_RNA) where: Base-Base interactions energy: -380.819 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.937 local terms energy: -135.090873 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -518.835068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.835068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.625522 (E_RNA) where: Base-Base interactions energy: -374.089 where: short stacking energy: -141.086 Base-Backbone interact. energy: -0.081 local terms energy: -145.455163 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -42.682 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: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -480.708986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.708986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.953281 (E_RNA) where: Base-Base interactions energy: -360.056 where: short stacking energy: -130.156 Base-Backbone interact. energy: -0.265 local terms energy: -123.027533 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -604.824791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.824791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.824791 (E_RNA) where: Base-Base interactions energy: -451.211 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.000 local terms energy: -153.613609 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -601.020090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.020090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.165298 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.575 local terms energy: -163.927579 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -50.601 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -600.531449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.531449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.846671 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.125 local terms energy: -165.844174 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -51.287 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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -592.076771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.076771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.275938 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.001 local terms energy: -158.708859 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -584.620560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.852434 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.001 local terms energy: -156.979341 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.939 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: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -578.147590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.147590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523537 (E_RNA) where: Base-Base interactions energy: -432.658 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.000 local terms energy: -145.865102 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -573.724151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.885068 (E_RNA) where: Base-Base interactions energy: -417.261 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.001 local terms energy: -156.817030 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -510.765242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.765242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.723566 (E_RNA) where: Base-Base interactions energy: -368.339 where: short stacking energy: -140.633 Base-Backbone interact. energy: -0.412 local terms energy: -142.972164 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -508.086038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.086038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.512157 (E_RNA) where: Base-Base interactions energy: -369.652 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.367 local terms energy: -143.919564 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -504.216388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.216388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.622345 (E_RNA) where: Base-Base interactions energy: -369.344 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.434 local terms energy: -135.843881 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 1.406 (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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -612.496216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.496216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.533264 (E_RNA) where: Base-Base interactions energy: -449.724 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.001 local terms energy: -162.808995 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.937 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.076068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.076068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.174782 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.001 local terms energy: -166.685388 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -594.272188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.272188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474916 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.041 local terms energy: -167.478016 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -595.789631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.789631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.064675 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.001 local terms energy: -165.854061 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -585.541077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.848227 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.002 local terms energy: -159.130515 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.797 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -573.227689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.227689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719792 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.001 local terms energy: -148.524813 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.402 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -567.425337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.425337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692544 (E_RNA) where: Base-Base interactions energy: -414.303 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.041 local terms energy: -153.347992 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -502.020342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.020342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.037852 (E_RNA) where: Base-Base interactions energy: -365.913 where: short stacking energy: -137.270 Base-Backbone interact. energy: 0.742 local terms energy: -138.867166 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -501.360631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.360631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137406 (E_RNA) where: Base-Base interactions energy: -375.103 where: short stacking energy: -135.022 Base-Backbone interact. energy: 2.726 local terms energy: -129.760687 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -36.762 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -487.349621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.349621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.434304 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -134.121 Base-Backbone interact. energy: 1.862 local terms energy: -118.598678 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -613.975033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.975033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212092 (E_RNA) where: Base-Base interactions energy: -445.705 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.002 local terms energy: -168.504317 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.763 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: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -597.829341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.829341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.197969 (E_RNA) where: Base-Base interactions energy: -440.282 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.002 local terms energy: -157.913816 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -48.862 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -598.076882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.430372 (E_RNA) where: Base-Base interactions energy: -440.576 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.005 local terms energy: -157.849185 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -594.153492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.153492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.364490 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.042 local terms energy: -157.444826 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.903 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: 284 Temperature: 1.100000 Total energy: -588.535123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.535123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.956984 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -168.733 Base-Backbone interact. energy: 0.291 local terms energy: -156.593795 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.818 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: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -570.609322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.609322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.869526 (E_RNA) where: Base-Base interactions energy: -417.806 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.018 local terms energy: -153.045756 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -570.240117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.240117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.458550 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.001 local terms energy: -142.907098 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -505.882547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.882547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.990626 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -143.153 Base-Backbone interact. energy: 4.737 local terms energy: -131.062224 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 2.108 (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: 284 Temperature: 1.300000 Total energy: -490.681265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.681265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.640399 (E_RNA) where: Base-Base interactions energy: -365.545 where: short stacking energy: -134.467 Base-Backbone interact. energy: 2.339 local terms energy: -128.434648 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -468.229489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.229489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.769204 (E_RNA) where: Base-Base interactions energy: -354.749 where: short stacking energy: -124.459 Base-Backbone interact. energy: 2.022 local terms energy: -116.041881 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -35.768 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: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -612.960910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.960910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.165021 (E_RNA) where: Base-Base interactions energy: -450.374 where: short stacking energy: -173.921 Base-Backbone interact. energy: -0.001 local terms energy: -162.789681 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -53.159 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -605.115201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.115201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.206626 (E_RNA) where: Base-Base interactions energy: -443.716 where: short stacking energy: -173.740 Base-Backbone interact. energy: -0.002 local terms energy: -161.488507 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -592.789811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.789811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.831961 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.001 local terms energy: -151.431052 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -50.929 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: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -594.139211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.139211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.320444 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.000 local terms energy: -153.635411 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -590.233894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.233894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638151 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.002 local terms energy: -164.757003 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -579.363057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.363057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.612042 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -165.426 Base-Backbone interact. energy: -0.289 local terms energy: -155.299172 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -565.676003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.676003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.259507 (E_RNA) where: Base-Base interactions energy: -421.466 where: short stacking energy: -165.082 Base-Backbone interact. energy: -0.004 local terms energy: -144.789194 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -46.122 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -513.193308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.193308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.669685 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -143.402 Base-Backbone interact. energy: -1.881 local terms energy: -132.790586 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -495.943284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.943284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677049 (E_RNA) where: Base-Base interactions energy: -363.795 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.141 local terms energy: -136.669198 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -496.673128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.673128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.158073 (E_RNA) where: Base-Base interactions energy: -364.167 where: short stacking energy: -132.538 Base-Backbone interact. energy: -0.570 local terms energy: -132.421085 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -9.167 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -40.731 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -611.424890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.424890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.470053 (E_RNA) where: Base-Base interactions energy: -445.103 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.001 local terms energy: -166.366139 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -48.946 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -606.442911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.442911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.667139 (E_RNA) where: Base-Base interactions energy: -442.010 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.001 local terms energy: -164.656411 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -590.604040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921126 (E_RNA) where: Base-Base interactions energy: -429.067 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.005 local terms energy: -161.849004 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -587.440555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.440555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764194 (E_RNA) where: Base-Base interactions energy: -428.658 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.009 local terms energy: -159.097242 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -582.185364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.185364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288714 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.001 local terms energy: -153.121395 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -575.831666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903261 (E_RNA) where: Base-Base interactions energy: -432.179 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.238 local terms energy: -143.486171 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -47.886 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -566.634546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.634546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009624 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.011 local terms energy: -144.323514 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.455 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -508.981562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.981562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.453155 (E_RNA) where: Base-Base interactions energy: -379.118 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.681 local terms energy: -129.654066 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -495.220851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.220851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.065867 (E_RNA) where: Base-Base interactions energy: -365.775 where: short stacking energy: -135.066 Base-Backbone interact. energy: -0.081 local terms energy: -130.209525 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -41.421 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: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -491.237298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.237298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.149274 (E_RNA) where: Base-Base interactions energy: -368.480 where: short stacking energy: -128.142 Base-Backbone interact. energy: 3.212 local terms energy: -128.679422 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -606.004238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.004238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071060 (E_RNA) where: Base-Base interactions energy: -438.881 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.001 local terms energy: -167.188812 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -600.862810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.862810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.285772 (E_RNA) where: Base-Base interactions energy: -429.922 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.002 local terms energy: -171.362174 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.399 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -590.441787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.441787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.537336 (E_RNA) where: Base-Base interactions energy: -426.917 where: short stacking energy: -162.017 Base-Backbone interact. energy: 0.197 local terms energy: -163.817815 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -585.922154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.208490 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.031 local terms energy: -150.964690 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -586.556822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708610 (E_RNA) where: Base-Base interactions energy: -432.718 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.002 local terms energy: -153.988087 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.802 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: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -577.545970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817017 (E_RNA) where: Base-Base interactions energy: -424.519 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.002 local terms energy: -153.296365 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.651 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -573.317930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.317930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.489586 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.041 local terms energy: -153.059888 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -516.708637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.708637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.981445 (E_RNA) where: Base-Base interactions energy: -384.696 where: short stacking energy: -140.375 Base-Backbone interact. energy: 1.055 local terms energy: -133.340863 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -38.560 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: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -493.123963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.123963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.808911 (E_RNA) where: Base-Base interactions energy: -371.186 where: short stacking energy: -142.172 Base-Backbone interact. energy: -0.455 local terms energy: -126.167972 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -477.353750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.353750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.178916 (E_RNA) where: Base-Base interactions energy: -353.240 where: short stacking energy: -135.855 Base-Backbone interact. energy: 1.029 local terms energy: -128.392990 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -610.745075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.745075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.991052 (E_RNA) where: Base-Base interactions energy: -445.675 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.001 local terms energy: -165.314992 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -605.405327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.542368 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.006 local terms energy: -168.881424 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -612.198890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.198890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.327277 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -176.532 Base-Backbone interact. energy: -0.002 local terms energy: -166.093518 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -51.861 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: 288 Temperature: 1.050000 Total energy: -594.109472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.109472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257788 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.001 local terms energy: -165.020462 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -52.459 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -580.664887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.664887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754820 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.025 local terms energy: -152.362311 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.863 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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -582.030053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.030053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.417936 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.002 local terms energy: -158.882219 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -571.275900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.639370 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.246 local terms energy: -154.326265 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -496.118790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.118790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.757432 (E_RNA) where: Base-Base interactions energy: -361.494 where: short stacking energy: -133.175 Base-Backbone interact. energy: 0.392 local terms energy: -137.655681 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -38.970 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -497.955879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.955879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.321821 (E_RNA) where: Base-Base interactions energy: -375.640 where: short stacking energy: -131.494 Base-Backbone interact. energy: -0.192 local terms energy: -122.489654 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -38.383 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: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -481.039674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.039674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.455140 (E_RNA) where: Base-Base interactions energy: -365.045 where: short stacking energy: -129.706 Base-Backbone interact. energy: -0.340 local terms energy: -121.070568 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -608.824893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.077829 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.240 local terms energy: -167.470924 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -37.577 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -602.552823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.552823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.857398 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.000 local terms energy: -164.894130 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -603.223942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.509385 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -171.256 Base-Backbone interact. energy: -0.076 local terms energy: -164.907993 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -49.371 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -597.654389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.654389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.798569 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.238 local terms energy: -162.621971 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.992 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: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -579.805625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.805625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.213107 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.003 local terms energy: -157.560477 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.144 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -576.007172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.387809 (E_RNA) where: Base-Base interactions energy: -426.507 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.001 local terms energy: -149.880518 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -575.838813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167614 (E_RNA) where: Base-Base interactions energy: -418.126 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.001 local terms energy: -158.041108 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -508.061483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.061483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.259685 (E_RNA) where: Base-Base interactions energy: -370.731 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.602 local terms energy: -139.926842 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -481.844206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.844206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.131198 (E_RNA) where: Base-Base interactions energy: -359.669 where: short stacking energy: -132.895 Base-Backbone interact. energy: 1.890 local terms energy: -127.352251 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 3.287 (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: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -479.017909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.017909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.199238 (E_RNA) where: Base-Base interactions energy: -359.281 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.669 local terms energy: -121.249710 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -616.277963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.277963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.560154 (E_RNA) where: Base-Base interactions energy: -446.406 where: short stacking energy: -175.667 Base-Backbone interact. energy: -0.001 local terms energy: -170.152290 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -608.488934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.488934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.731480 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.299 local terms energy: -171.568132 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -601.499004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.805736 (E_RNA) where: Base-Base interactions energy: -442.556 where: short stacking energy: -173.285 Base-Backbone interact. energy: -0.001 local terms energy: -159.248202 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -593.635172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.635172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056622 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -168.197 Base-Backbone interact. energy: -0.002 local terms energy: -158.777860 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -580.916679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.916679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123632 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.001 local terms energy: -156.097259 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -570.949478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.949478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.545038 (E_RNA) where: Base-Base interactions energy: -422.796 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.046 local terms energy: -148.703047 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -45.942 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: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -572.580006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.580006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788567 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.001 local terms energy: -154.793895 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -50.152 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: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -504.378679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.378679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.500851 (E_RNA) where: Base-Base interactions energy: -370.581 where: short stacking energy: -137.730 Base-Backbone interact. energy: 4.904 local terms energy: -141.824232 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -492.208634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.208634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.190221 (E_RNA) where: Base-Base interactions energy: -369.898 where: short stacking energy: -139.087 Base-Backbone interact. energy: 0.457 local terms energy: -123.748698 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -483.894282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.894282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.804945 (E_RNA) where: Base-Base interactions energy: -365.020 where: short stacking energy: -134.779 Base-Backbone interact. energy: 0.910 local terms energy: -121.695316 where: bonds (distance) C4'-P energy: -11.733 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -31.501 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: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -610.493403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.493403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.724642 (E_RNA) where: Base-Base interactions energy: -441.137 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.003 local terms energy: -169.584066 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -601.005272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.005272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.217374 (E_RNA) where: Base-Base interactions energy: -448.597 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.003 local terms energy: -152.616966 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -593.965310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.965310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359629 (E_RNA) where: Base-Base interactions energy: -440.941 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.001 local terms energy: -153.881246 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -582.619932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.619932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785759 (E_RNA) where: Base-Base interactions energy: -434.207 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.002 local terms energy: -148.577391 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -48.654 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -581.677463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.095804 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -164.199 Base-Backbone interact. energy: -0.192 local terms energy: -154.886374 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -567.302403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.302403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823726 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -157.782 Base-Backbone interact. energy: -0.045 local terms energy: -153.241844 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -574.971731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.971731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.240075 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.534 local terms energy: -150.231611 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -49.484 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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -499.855481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.855481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.927126 (E_RNA) where: Base-Base interactions energy: -378.355 where: short stacking energy: -140.072 Base-Backbone interact. energy: -0.080 local terms energy: -122.492929 where: bonds (distance) C4'-P energy: -10.254 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -503.136016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.136016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644415 (E_RNA) where: Base-Base interactions energy: -364.594 where: short stacking energy: -135.194 Base-Backbone interact. energy: 0.384 local terms energy: -144.433982 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -476.360763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.360763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.948987 (E_RNA) where: Base-Base interactions energy: -356.699 where: short stacking energy: -133.424 Base-Backbone interact. energy: 2.336 local terms energy: -124.585984 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.376641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.376641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.607087 (E_RNA) where: Base-Base interactions energy: -449.541 where: short stacking energy: -174.655 Base-Backbone interact. energy: -0.000 local terms energy: -160.065997 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -612.449113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.449113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.690910 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.001 local terms energy: -170.676334 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -51.800 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -593.389179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.681960 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.000 local terms energy: -157.047641 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -591.928222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.339864 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.001 local terms energy: -164.233989 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -579.210479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.472998 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -162.209 Base-Backbone interact. energy: -0.158 local terms energy: -153.185803 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -573.885418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.885418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.117787 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.005 local terms energy: -146.515365 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.376 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -567.320646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.481069 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -157.304 Base-Backbone interact. energy: 0.532 local terms energy: -147.422766 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -47.455 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: 292 Temperature: 1.250000 Total energy: -496.030550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.030550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.870876 (E_RNA) where: Base-Base interactions energy: -356.336 where: short stacking energy: -132.492 Base-Backbone interact. energy: 0.908 local terms energy: -144.216189 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -488.535878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.535878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.372951 (E_RNA) where: Base-Base interactions energy: -366.782 where: short stacking energy: -138.423 Base-Backbone interact. energy: -0.417 local terms energy: -123.173584 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -487.511813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.511813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.891208 (E_RNA) where: Base-Base interactions energy: -355.473 where: short stacking energy: -134.939 Base-Backbone interact. energy: -0.279 local terms energy: -133.139531 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -605.905631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.905631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057927 (E_RNA) where: Base-Base interactions energy: -447.032 where: short stacking energy: -174.731 Base-Backbone interact. energy: -0.001 local terms energy: -160.322166 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -616.290917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.290917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.925923 (E_RNA) where: Base-Base interactions energy: -447.474 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.003 local terms energy: -169.449419 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -597.933154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.173615 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.001 local terms energy: -163.376938 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.488 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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -601.150719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385419 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -165.607 Base-Backbone interact. energy: 0.513 local terms energy: -160.906999 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -576.558330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.558330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806919 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.003 local terms energy: -151.414565 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -583.476477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961355 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.000 local terms energy: -153.637727 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -562.695389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538236 (E_RNA) where: Base-Base interactions energy: -424.575 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.001 local terms energy: -138.962253 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -506.927643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.927643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.629588 (E_RNA) where: Base-Base interactions energy: -373.610 where: short stacking energy: -138.040 Base-Backbone interact. energy: 2.192 local terms energy: -136.211846 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -495.832596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.832596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.512617 (E_RNA) where: Base-Base interactions energy: -368.990 where: short stacking energy: -136.744 Base-Backbone interact. energy: -0.021 local terms energy: -131.892300 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -493.382426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.382426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.923268 (E_RNA) where: Base-Base interactions energy: -368.417 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.432 local terms energy: -126.073972 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -603.856538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.856538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.192889 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -169.275 Base-Backbone interact. energy: -0.043 local terms energy: -169.749553 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -608.236407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.236407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.451650 (E_RNA) where: Base-Base interactions energy: -444.892 where: short stacking energy: -168.934 Base-Backbone interact. energy: -0.122 local terms energy: -163.437810 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -593.339983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.339983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.561030 (E_RNA) where: Base-Base interactions energy: -443.575 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.000 local terms energy: -149.986162 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -50.023 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: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -592.964405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.105460 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.001 local terms energy: -166.606855 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -593.822047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.822047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259012 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.921 local terms energy: -155.574944 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.868315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.868315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987624 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.061 local terms energy: -148.853938 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -46.898 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: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -570.105191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.105191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.696172 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -165.677 Base-Backbone interact. energy: -0.002 local terms energy: -148.163908 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -509.370051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.370051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.823150 (E_RNA) where: Base-Base interactions energy: -368.430 where: short stacking energy: -134.311 Base-Backbone interact. energy: -0.915 local terms energy: -140.478309 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -41.713 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: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -501.026705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.026705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.296194 (E_RNA) where: Base-Base interactions energy: -367.434 where: short stacking energy: -134.721 Base-Backbone interact. energy: -0.188 local terms energy: -136.673761 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -500.433069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.433069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481633 (E_RNA) where: Base-Base interactions energy: -366.922 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.063 local terms energy: -138.496674 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 5.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -611.159568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.159568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.321752 (E_RNA) where: Base-Base interactions energy: -439.876 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.001 local terms energy: -172.075167 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -609.057930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.057930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.379309 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.238 local terms energy: -169.591250 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -600.012319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.266244 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.001 local terms energy: -161.638159 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -590.977409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.977409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033161 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.001 local terms energy: -159.082183 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -588.599960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.599960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233117 (E_RNA) where: Base-Base interactions energy: -436.167 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.003 local terms energy: -153.063089 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -577.657948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.657948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.947427 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.002 local terms energy: -155.166404 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -554.683014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.683014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.865755 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.123 local terms energy: -142.274114 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -47.625 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: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -500.727130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.727130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076420 (E_RNA) where: Base-Base interactions energy: -370.229 where: short stacking energy: -134.988 Base-Backbone interact. energy: -0.709 local terms energy: -131.138709 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -503.428307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.428307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.213973 (E_RNA) where: Base-Base interactions energy: -368.738 where: short stacking energy: -132.362 Base-Backbone interact. energy: -1.112 local terms energy: -135.364236 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -37.883 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: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -545.057263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.057263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.342865 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -146.348 Base-Backbone interact. energy: -0.002 local terms energy: -141.208741 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -47.663 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -613.166773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.166773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.404885 (E_RNA) where: Base-Base interactions energy: -443.258 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.001 local terms energy: -170.145918 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.314 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: 296 Temperature: 0.950000 Total energy: -610.154998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.154998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.240264 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.079 local terms energy: -167.317425 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -601.553472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.553472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665193 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.289 local terms energy: -159.907186 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -594.253528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.462215 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.002 local terms energy: -159.133107 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -50.470 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -589.377792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.728344 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.074 local terms energy: -160.251921 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -574.273441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.273441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392933 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.004 local terms energy: -154.463388 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.950 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: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -559.055956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.055956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259232 (E_RNA) where: Base-Base interactions energy: -426.521 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.005 local terms energy: -132.732650 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -45.066 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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -481.668415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.668415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.565796 (E_RNA) where: Base-Base interactions energy: -353.551 where: short stacking energy: -129.435 Base-Backbone interact. energy: -1.432 local terms energy: -128.583544 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -566.644053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.644053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194727 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.001 local terms energy: -147.026325 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -48.778 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -476.428512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.428512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.626132 (E_RNA) where: Base-Base interactions energy: -360.684 where: short stacking energy: -133.663 Base-Backbone interact. energy: 0.937 local terms energy: -117.879767 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -39.473 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -610.314719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.314719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.326242 (E_RNA) where: Base-Base interactions energy: -442.905 where: short stacking energy: -170.378 Base-Backbone interact. energy: -0.001 local terms energy: -167.420866 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -602.419689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.419689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627258 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.001 local terms energy: -164.780621 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -591.540454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.540454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.960888 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -169.523 Base-Backbone interact. energy: -0.001 local terms energy: -158.950892 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -597.514934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.514934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.759552 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.003 local terms energy: -159.477230 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -580.367630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649154 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.003 local terms energy: -157.030380 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -45.865 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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -573.902008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.902008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.102722 (E_RNA) where: Base-Base interactions energy: -421.091 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.002 local terms energy: -153.009725 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -565.695813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.695813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952681 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.009 local terms energy: -139.702751 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -537.652921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.652921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.783023 (E_RNA) where: Base-Base interactions energy: -402.526 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.127 local terms energy: -135.130403 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -480.864020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.864020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.871348 (E_RNA) where: Base-Base interactions energy: -365.090 where: short stacking energy: -129.671 Base-Backbone interact. energy: 4.687 local terms energy: -127.468411 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -500.114678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.114678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.237431 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -139.694 Base-Backbone interact. energy: 1.785 local terms energy: -132.550137 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -608.653877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.936919 (E_RNA) where: Base-Base interactions energy: -447.459 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.000 local terms energy: -161.477228 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -51.815 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -615.631194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.631194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.904716 (E_RNA) where: Base-Base interactions energy: -442.699 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.001 local terms energy: -173.205208 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -602.671996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.867316 (E_RNA) where: Base-Base interactions energy: -440.873 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.000 local terms energy: -162.488204 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -590.024255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.024255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.378124 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.001 local terms energy: -158.414814 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -591.604562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.604562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.737667 (E_RNA) where: Base-Base interactions energy: -441.189 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.405 local terms energy: -150.143456 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -585.747126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.747126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993300 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.002 local terms energy: -150.245820 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -558.386164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.386164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976591 (E_RNA) where: Base-Base interactions energy: -413.082 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.003 local terms energy: -145.891749 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -558.197281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.197281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337529 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -157.055 Base-Backbone interact. energy: 0.710 local terms energy: -144.790547 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -500.256358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.256358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.556639 (E_RNA) where: Base-Base interactions energy: -374.189 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.953 local terms energy: -126.414831 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -38.754 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: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -486.716097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.716097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.604237 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -142.496 Base-Backbone interact. energy: 3.505 local terms energy: -115.152893 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -10.667 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -607.562564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.562564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.132597 (E_RNA) where: Base-Base interactions energy: -450.776 where: short stacking energy: -176.804 Base-Backbone interact. energy: -0.001 local terms energy: -157.355918 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -51.831 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: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -601.830067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.830067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.056418 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -169.282 Base-Backbone interact. energy: -0.002 local terms energy: -166.775115 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -51.826 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: 299 Temperature: 1.000000 Total energy: -592.049167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.265465 (E_RNA) where: Base-Base interactions energy: -437.725 where: short stacking energy: -171.057 Base-Backbone interact. energy: 0.642 local terms energy: -155.229332 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -592.543323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579849 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.123 local terms energy: -159.797575 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -580.723734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.723734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.079157 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.003 local terms energy: -158.118748 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -46.812 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -575.619746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986966 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -168.200 Base-Backbone interact. energy: -0.004 local terms energy: -148.360444 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -572.272479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.272479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037474 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.001 local terms energy: -170.187078 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -48.913 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: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -555.151799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.151799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.701840 (E_RNA) where: Base-Base interactions energy: -406.984 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.168 local terms energy: -149.101877 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -511.963724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.963724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.576965 (E_RNA) where: Base-Base interactions energy: -374.579 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.054 local terms energy: -137.943153 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -464.764918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.764918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.582126 (E_RNA) where: Base-Base interactions energy: -352.657 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.681 local terms energy: -117.244474 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -613.984965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.984965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.193295 (E_RNA) where: Base-Base interactions energy: -444.491 where: short stacking energy: -173.153 Base-Backbone interact. energy: -0.001 local terms energy: -169.701224 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.848 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: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -600.449025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.689481 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.001 local terms energy: -162.289621 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.123 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -602.269092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.269092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.427469 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.000 local terms energy: -167.254203 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -597.130160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445042 (E_RNA) where: Base-Base interactions energy: -433.774 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.279 local terms energy: -163.391439 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -575.266665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.266665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594814 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.240 local terms energy: -143.923897 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -576.273317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.273317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.422951 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.003 local terms energy: -148.058269 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -571.686838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906246 (E_RNA) where: Base-Base interactions energy: -423.580 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.001 local terms energy: -148.326109 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.508 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: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -555.589599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.589599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.731078 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.001 local terms energy: -141.321880 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -486.216751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.216751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.164635 (E_RNA) where: Base-Base interactions energy: -376.884 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.351 local terms energy: -111.929982 where: bonds (distance) C4'-P energy: -7.535 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -480.924967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.924967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.848470 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.219 local terms energy: -132.542467 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 1.924 (S_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: 301 Temperature: 0.900000 Total energy: -606.123564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.123564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.361606 (E_RNA) where: Base-Base interactions energy: -432.914 where: short stacking energy: -171.862 Base-Backbone interact. energy: -0.001 local terms energy: -173.446689 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -52.915 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -595.433753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.433753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639225 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.005 local terms energy: -158.900653 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -602.172141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.172141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.279753 (E_RNA) where: Base-Base interactions energy: -447.314 where: short stacking energy: -175.187 Base-Backbone interact. energy: -0.002 local terms energy: -154.964486 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -585.868133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111512 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.003 local terms energy: -153.754340 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -574.600981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.600981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016772 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.001 local terms energy: -153.365210 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -574.065367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.477193 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.249 local terms energy: -154.956586 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -572.473217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.560226 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -167.330 Base-Backbone interact. energy: -0.003 local terms energy: -144.361198 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -48.478 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: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -559.345221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.576451 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.004 local terms energy: -142.790482 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -496.936311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.936311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.397254 (E_RNA) where: Base-Base interactions energy: -368.479 where: short stacking energy: -136.609 Base-Backbone interact. energy: 3.831 local terms energy: -133.749124 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -480.543387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.543387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.264331 (E_RNA) where: Base-Base interactions energy: -359.173 where: short stacking energy: -137.093 Base-Backbone interact. energy: -0.180 local terms energy: -124.910969 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.482042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.482042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.844926 (E_RNA) where: Base-Base interactions energy: -439.815 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.005 local terms energy: -166.435407 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -602.586282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.586282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739411 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.001 local terms energy: -163.808812 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.182 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -599.246101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.246101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353089 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.008 local terms energy: -164.024373 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.928 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: 302 Temperature: 1.050000 Total energy: -578.550424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.550424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740509 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.000 local terms energy: -150.512137 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -580.779741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957140 (E_RNA) where: Base-Base interactions energy: -428.554 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.003 local terms energy: -152.652046 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -568.304162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.784971 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.042 local terms energy: -147.657180 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -567.618954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.618954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829191 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -161.442 Base-Backbone interact. energy: -0.168 local terms energy: -151.021556 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.028 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -553.956834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.956834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.584144 (E_RNA) where: Base-Base interactions energy: -417.158 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.003 local terms energy: -137.448832 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -489.637348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.637348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.498943 (E_RNA) where: Base-Base interactions energy: -363.327 where: short stacking energy: -126.379 Base-Backbone interact. energy: 1.843 local terms energy: -129.015377 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -36.875 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -468.727931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.727931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.779583 (E_RNA) where: Base-Base interactions energy: -357.844 where: short stacking energy: -131.319 Base-Backbone interact. energy: 2.160 local terms energy: -117.095493 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -599.639855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.823230 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.041 local terms energy: -156.672156 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -593.439105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.439105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.633295 (E_RNA) where: Base-Base interactions energy: -426.759 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.008 local terms energy: -167.439287 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.709055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.709055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.096022 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.000 local terms energy: -166.187836 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -591.309294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.309294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.545573 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.002 local terms energy: -156.566901 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -47.800 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: 303 Temperature: 1.100000 Total energy: -584.776386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.776386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.525990 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.001 local terms energy: -150.513920 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -570.456447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.456447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.637964 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.176 local terms energy: -144.235644 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -47.719 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: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -564.746113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.746113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.048572 (E_RNA) where: Base-Base interactions energy: -415.915 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.006 local terms energy: -150.127581 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -551.024163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.024163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.555895 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -161.691 Base-Backbone interact. energy: -0.038 local terms energy: -136.918560 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -483.207162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.207162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.552143 (E_RNA) where: Base-Base interactions energy: -358.259 where: short stacking energy: -130.424 Base-Backbone interact. energy: -0.412 local terms energy: -131.881500 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 7.345 (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: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -488.112215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.112215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.576574 (E_RNA) where: Base-Base interactions energy: -362.123 where: short stacking energy: -132.883 Base-Backbone interact. energy: 1.091 local terms energy: -129.543787 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -35.937 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: 304 Temperature: 0.900000 Total energy: -603.363914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.363914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.483169 (E_RNA) where: Base-Base interactions energy: -440.377 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.000 local terms energy: -163.668890 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -594.877245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.877245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.998232 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.591 local terms energy: -150.595168 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -594.685130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.685130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.835750 (E_RNA) where: Base-Base interactions energy: -442.311 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.000 local terms energy: -152.524589 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -591.726488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.726488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.064712 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.001 local terms energy: -160.014420 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -584.201664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.201664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.718639 (E_RNA) where: Base-Base interactions energy: -424.738 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.005 local terms energy: -159.976463 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.442 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: 304 Temperature: 1.150000 Total energy: -585.289411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.289411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.605904 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.000 local terms energy: -158.195280 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -566.285086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.422785 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.020 local terms energy: -143.393210 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -564.603111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.603111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.931996 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.006 local terms energy: -150.243477 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.094 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: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -500.954563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.954563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.655758 (E_RNA) where: Base-Base interactions energy: -365.154 where: short stacking energy: -141.168 Base-Backbone interact. energy: 0.862 local terms energy: -139.364065 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -498.148351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.148351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.714673 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -141.644 Base-Backbone interact. energy: 3.812 local terms energy: -122.507357 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -607.337170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.337170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.445117 (E_RNA) where: Base-Base interactions energy: -443.931 where: short stacking energy: -174.206 Base-Backbone interact. energy: -0.003 local terms energy: -164.408803 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -603.997283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.997283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.236312 (E_RNA) where: Base-Base interactions energy: -435.167 where: short stacking energy: -168.639 Base-Backbone interact. energy: -0.001 local terms energy: -169.068469 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -49.853 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -588.627082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.627082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028844 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.001 local terms energy: -158.572425 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -586.548663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.548663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849073 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.028 local terms energy: -159.251697 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -592.681524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.681524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943827 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.002 local terms energy: -158.153799 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -577.995022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457824 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.001 local terms energy: -153.981565 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -569.114852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.114852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291485 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.017 local terms energy: -145.710546 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -556.573730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.980599 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.008 local terms energy: -140.835184 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -49.632 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: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -511.039400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.039400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.973336 (E_RNA) where: Base-Base interactions energy: -379.318 where: short stacking energy: -139.466 Base-Backbone interact. energy: -0.164 local terms energy: -132.490963 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.934 (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: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -476.041067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.041067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.668010 (E_RNA) where: Base-Base interactions energy: -350.103 where: short stacking energy: -135.471 Base-Backbone interact. energy: -1.818 local terms energy: -127.747592 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -607.310543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.310543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.448261 (E_RNA) where: Base-Base interactions energy: -444.837 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.001 local terms energy: -162.610175 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -604.394439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.394439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564522 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.575 local terms energy: -160.345615 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -598.053337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.053337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.111008 (E_RNA) where: Base-Base interactions energy: -438.136 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.001 local terms energy: -159.974658 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -589.652570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.652570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.013529 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.000 local terms energy: -160.251659 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -593.491332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.491332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.715323 (E_RNA) where: Base-Base interactions energy: -442.362 where: short stacking energy: -172.535 Base-Backbone interact. energy: -0.008 local terms energy: -151.899370 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -580.459474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958537 (E_RNA) where: Base-Base interactions energy: -422.102 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.024 local terms energy: -158.832596 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -565.927545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.927545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210714 (E_RNA) where: Base-Base interactions energy: -416.144 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.001 local terms energy: -150.065748 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -46.929 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: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -568.558577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.799136 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.001 local terms energy: -152.431007 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -487.260549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.260549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.333274 (E_RNA) where: Base-Base interactions energy: -358.857 where: short stacking energy: -134.548 Base-Backbone interact. energy: -0.340 local terms energy: -129.135746 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -37.474 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: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -509.607333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.607333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.360426 (E_RNA) where: Base-Base interactions energy: -388.314 where: short stacking energy: -140.925 Base-Backbone interact. energy: -0.855 local terms energy: -121.190735 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -40.188 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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -615.105910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.105910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.284831 (E_RNA) where: Base-Base interactions energy: -440.925 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.002 local terms energy: -174.358182 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -596.748120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.748120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954673 (E_RNA) where: Base-Base interactions energy: -444.569 where: short stacking energy: -173.908 Base-Backbone interact. energy: -0.006 local terms energy: -152.419314 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -600.111428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.191016 (E_RNA) where: Base-Base interactions energy: -439.102 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.001 local terms energy: -161.553024 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -593.255959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423725 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.000 local terms energy: -156.894668 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -580.374139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.374139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754146 (E_RNA) where: Base-Base interactions energy: -430.036 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.001 local terms energy: -150.717091 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -568.127788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533176 (E_RNA) where: Base-Base interactions energy: -423.537 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.007 local terms energy: -144.989888 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -579.678715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.678715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916100 (E_RNA) where: Base-Base interactions energy: -422.473 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.002 local terms energy: -157.508981 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.237 (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: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -566.033090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.033090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.421550 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.001 local terms energy: -146.701350 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.388 (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: 307 Temperature: 1.300000 Total energy: -505.489156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.489156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.240294 (E_RNA) where: Base-Base interactions energy: -388.694 where: short stacking energy: -139.999 Base-Backbone interact. energy: 5.588 local terms energy: -123.134169 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -500.578548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.578548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.611890 (E_RNA) where: Base-Base interactions energy: -371.658 where: short stacking energy: -135.049 Base-Backbone interact. energy: -0.087 local terms energy: -129.867404 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -609.048685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.048685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.325676 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.002 local terms energy: -169.711699 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -51.460 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: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -605.006513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227960 (E_RNA) where: Base-Base interactions energy: -446.558 where: short stacking energy: -175.138 Base-Backbone interact. energy: -0.000 local terms energy: -158.669403 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -592.217707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.217707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.454243 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.001 local terms energy: -161.535072 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -596.766472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.766472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.003748 (E_RNA) where: Base-Base interactions energy: -434.997 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.001 local terms energy: -162.006126 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -563.584282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.584282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.785552 (E_RNA) where: Base-Base interactions energy: -423.596 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.158 local terms energy: -140.031616 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -579.951215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.630870 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.000 local terms energy: -155.697862 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -564.910434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.910434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384357 (E_RNA) where: Base-Base interactions energy: -422.951 where: short stacking energy: -161.200 Base-Backbone interact. energy: 3.084 local terms energy: -145.675975 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -564.054675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.054675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.239871 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.003 local terms energy: -147.604119 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -48.288 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: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -500.261590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.261590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.828772 (E_RNA) where: Base-Base interactions energy: -373.433 where: short stacking energy: -138.624 Base-Backbone interact. energy: 0.272 local terms energy: -127.668429 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -489.866926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.934942 (E_RNA) where: Base-Base interactions energy: -379.004 where: short stacking energy: -137.986 Base-Backbone interact. energy: 0.974 local terms energy: -112.905656 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -604.865235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.865235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.233213 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -171.458 Base-Backbone interact. energy: -0.003 local terms energy: -167.019200 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -599.435221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.435221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585269 (E_RNA) where: Base-Base interactions energy: -442.948 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.001 local terms energy: -156.636225 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -599.623256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.623256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119639 (E_RNA) where: Base-Base interactions energy: -440.710 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.002 local terms energy: -159.406950 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.603 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: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -591.657128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.937887 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.001 local terms energy: -164.280326 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -52.263 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -573.893390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141341 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.003 local terms energy: -151.203540 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -577.363936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607852 (E_RNA) where: Base-Base interactions energy: -429.521 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.012 local terms energy: -148.076422 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -583.862035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.862035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.113278 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.002 local terms energy: -152.002753 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -562.131926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.131926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.619576 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.001 local terms energy: -151.736516 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -495.440124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.440124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.046367 (E_RNA) where: Base-Base interactions energy: -374.471 where: short stacking energy: -130.084 Base-Backbone interact. energy: -0.022 local terms energy: -123.553191 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -38.577 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: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -499.178481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.178481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.560680 (E_RNA) where: Base-Base interactions energy: -369.142 where: short stacking energy: -140.451 Base-Backbone interact. energy: -1.994 local terms energy: -130.424722 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 2.382 (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: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -613.825741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.825741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.061282 (E_RNA) where: Base-Base interactions energy: -444.457 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.002 local terms energy: -169.744992 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -603.357723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.357723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.421798 (E_RNA) where: Base-Base interactions energy: -449.127 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.001 local terms energy: -154.831805 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -609.855997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.855997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.174478 (E_RNA) where: Base-Base interactions energy: -445.630 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.485 local terms energy: -164.059472 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -51.074 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -590.928327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.928327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.258633 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.002 local terms energy: -159.330088 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -572.081237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.081237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100714 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.002 local terms energy: -145.710433 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -575.572621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.572621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.871143 (E_RNA) where: Base-Base interactions energy: -427.632 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.006 local terms energy: -148.232713 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -566.411808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.411808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.644189 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.001 local terms energy: -147.818348 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -562.447866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.447866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.243547 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.020 local terms energy: -146.740719 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -490.469967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.469967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.490940 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.910 local terms energy: -130.552052 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -507.155224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.155224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.078541 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -137.481 Base-Backbone interact. energy: 1.193 local terms energy: -125.414389 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -609.742868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.742868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792316 (E_RNA) where: Base-Base interactions energy: -441.420 where: short stacking energy: -171.985 Base-Backbone interact. energy: -0.009 local terms energy: -168.362493 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -606.190555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.190555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.411444 (E_RNA) where: Base-Base interactions energy: -446.670 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.003 local terms energy: -159.739090 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -602.237616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.237616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.451101 (E_RNA) where: Base-Base interactions energy: -438.564 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.042 local terms energy: -164.537452 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -594.639770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.716607 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.001 local terms energy: -159.101025 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -580.597919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009411 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.394 local terms energy: -147.091322 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.919 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: 311 Temperature: 1.150000 Total energy: -573.131757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394023 (E_RNA) where: Base-Base interactions energy: -423.414 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.045 local terms energy: -151.174005 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -567.584132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.584132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960424 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.004 local terms energy: -138.469948 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -561.284989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.284989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.736523 (E_RNA) where: Base-Base interactions energy: -419.621 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.184 local terms energy: -141.932053 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -488.464851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.464851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.746915 (E_RNA) where: Base-Base interactions energy: -363.427 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.028 local terms energy: -126.292330 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -33.030 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -506.316599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.316599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.864683 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -135.276 Base-Backbone interact. energy: -0.589 local terms energy: -125.329345 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -40.231 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -607.105643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268292 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.001 local terms energy: -163.056998 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -600.476707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782723 (E_RNA) where: Base-Base interactions energy: -435.894 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.001 local terms energy: -164.887807 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.900 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -596.961838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.064004 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.042 local terms energy: -156.757227 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -591.729973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.729973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384087 (E_RNA) where: Base-Base interactions energy: -419.952 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.000 local terms energy: -172.431540 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -49.673 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: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -583.716318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.716318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932604 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.005 local terms energy: -155.005907 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -577.028243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.028243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429307 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.130 local terms energy: -157.061795 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -50.098 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: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -567.016132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.358838 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -159.474 Base-Backbone interact. energy: -0.001 local terms energy: -149.711608 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -560.076455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290916 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.004 local terms energy: -145.422043 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.681 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: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -499.839853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.839853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.962686 (E_RNA) where: Base-Base interactions energy: -377.444 where: short stacking energy: -141.394 Base-Backbone interact. energy: 0.619 local terms energy: -127.137557 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 4.123 (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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -485.553155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.553155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.620972 (E_RNA) where: Base-Base interactions energy: -369.360 where: short stacking energy: -133.113 Base-Backbone interact. energy: 3.887 local terms energy: -121.148250 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -615.074279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.074279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.364077 (E_RNA) where: Base-Base interactions energy: -444.026 where: short stacking energy: -175.355 Base-Backbone interact. energy: -0.041 local terms energy: -171.296379 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -51.422 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: 313 Temperature: 0.950000 Total energy: -589.527587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.527587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.846482 (E_RNA) where: Base-Base interactions energy: -434.259 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.006 local terms energy: -155.581038 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -48.547 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -607.169994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.169994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312782 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -173.217 Base-Backbone interact. energy: -0.001 local terms energy: -163.284378 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -591.337705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.337705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.623503 (E_RNA) where: Base-Base interactions energy: -431.213 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.002 local terms energy: -160.407752 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -583.528871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.528871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730615 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.000 local terms energy: -164.147349 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -584.561828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.868589 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.004 local terms energy: -159.259853 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -50.981 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: 313 Temperature: 1.200000 Total energy: -558.928876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.928876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.226324 (E_RNA) where: Base-Base interactions energy: -409.514 where: short stacking energy: -156.914 Base-Backbone interact. energy: -0.239 local terms energy: -149.473469 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -506.820428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.820428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.167797 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -136.854 Base-Backbone interact. energy: -0.936 local terms energy: -137.142559 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -553.845659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.845659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.345233 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.001 local terms energy: -150.050051 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -47.874 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: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -504.795190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.795190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.759602 (E_RNA) where: Base-Base interactions energy: -382.636 where: short stacking energy: -134.879 Base-Backbone interact. energy: -0.656 local terms energy: -130.467330 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 8.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.350563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.350563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.749893 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -172.177 Base-Backbone interact. energy: -0.001 local terms energy: -167.609803 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -52.572 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -606.299161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.299161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.358791 (E_RNA) where: Base-Base interactions energy: -451.029 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.001 local terms energy: -155.328774 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -595.805010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.805010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.104333 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.003 local terms energy: -162.231017 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -594.727605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.015843 (E_RNA) where: Base-Base interactions energy: -435.300 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.042 local terms energy: -160.575143 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -591.439038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.439038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.788267 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.006 local terms energy: -165.223769 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -52.494 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -579.994587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.994587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.491232 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.000 local terms energy: -155.406702 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -524.378508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.378508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928642 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -144.251 Base-Backbone interact. energy: 0.451 local terms energy: -135.224242 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -559.910072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.910072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434052 (E_RNA) where: Base-Base interactions energy: -413.038 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.239 local terms energy: -147.157533 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -553.881288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.881288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018855 (E_RNA) where: Base-Base interactions energy: -414.833 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.007 local terms energy: -139.178990 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -498.540254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.540254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.670760 (E_RNA) where: Base-Base interactions energy: -380.692 where: short stacking energy: -140.823 Base-Backbone interact. energy: 0.422 local terms energy: -119.400295 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -615.099591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.099591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.315391 (E_RNA) where: Base-Base interactions energy: -446.340 where: short stacking energy: -175.325 Base-Backbone interact. energy: -0.001 local terms energy: -168.974517 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -51.285 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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -605.350405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.350405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.014754 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.003 local terms energy: -166.742347 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -599.013524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.013524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168660 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.003 local terms energy: -159.373573 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -51.157 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: 315 Temperature: 1.050000 Total energy: -587.847699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.847699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.044900 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.001 local terms energy: -159.331320 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -585.500714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601479 (E_RNA) where: Base-Base interactions energy: -426.932 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.588 local terms energy: -159.078096 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -574.205968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.810062 (E_RNA) where: Base-Base interactions energy: -417.131 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.197 local terms energy: -157.481382 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.113 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: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -533.293618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.293618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.509405 (E_RNA) where: Base-Base interactions energy: -389.479 where: short stacking energy: -146.124 Base-Backbone interact. energy: 0.019 local terms energy: -144.048961 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -550.614518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.614518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.943181 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.042 local terms energy: -140.689164 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -47.510 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: 2 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -548.219546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.219546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.388901 (E_RNA) where: Base-Base interactions energy: -418.747 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.001 local terms energy: -132.512238 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.871 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -501.080704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.080704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.869327 (E_RNA) where: Base-Base interactions energy: -374.233 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.579 local terms energy: -127.057412 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -607.023411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.023411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.213899 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.000 local terms energy: -169.054931 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -606.478044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894848 (E_RNA) where: Base-Base interactions energy: -437.645 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.000 local terms energy: -169.249179 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -51.805 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -587.143385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.143385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315859 (E_RNA) where: Base-Base interactions energy: -440.395 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.001 local terms energy: -146.919480 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -46.452 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: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -586.967846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.967846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.573769 (E_RNA) where: Base-Base interactions energy: -423.862 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.004 local terms energy: -163.708390 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.574 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -583.388805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.388805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.669332 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.227 local terms energy: -152.668636 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -573.991200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.991200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323294 (E_RNA) where: Base-Base interactions energy: -421.116 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.004 local terms energy: -153.203096 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -562.846659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.461737 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.001 local terms energy: -145.622952 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -512.044417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.044417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.874119 (E_RNA) where: Base-Base interactions energy: -386.463 where: short stacking energy: -147.982 Base-Backbone interact. energy: -0.948 local terms energy: -125.462688 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -546.232112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.232112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.087691 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -152.767 Base-Backbone interact. energy: -0.017 local terms energy: -140.909389 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -487.618792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.618792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.830705 (E_RNA) where: Base-Base interactions energy: -371.259 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.109 local terms energy: -120.463131 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -606.781165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.781165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.020677 (E_RNA) where: Base-Base interactions energy: -442.694 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.045 local terms energy: -165.064191 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -600.496151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.496151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704487 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.002 local terms energy: -161.384478 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -51.401 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -592.277023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.674750 (E_RNA) where: Base-Base interactions energy: -431.625 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.000 local terms energy: -161.049178 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -591.970691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.970691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.360740 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -168.680 Base-Backbone interact. energy: -0.003 local terms energy: -156.976817 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -577.603445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.948806 (E_RNA) where: Base-Base interactions energy: -433.651 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.004 local terms energy: -144.293335 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -582.678821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.678821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.859137 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.001 local terms energy: -153.329645 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.346 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -562.534228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.745463 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.247 local terms energy: -155.522095 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -562.605837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.605837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.315448 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.002 local terms energy: -152.720609 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -471.684005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.684005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.746332 (E_RNA) where: Base-Base interactions energy: -341.958 where: short stacking energy: -127.431 Base-Backbone interact. energy: -0.583 local terms energy: -136.205139 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -493.489043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.489043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.963908 (E_RNA) where: Base-Base interactions energy: -369.145 where: short stacking energy: -134.894 Base-Backbone interact. energy: 0.004 local terms energy: -127.822262 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 3.475 (S_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: 318 Temperature: 0.900000 Total energy: -604.344071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.344071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421523 (E_RNA) where: Base-Base interactions energy: -448.174 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.003 local terms energy: -156.244827 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -603.618197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.618197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881515 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.001 local terms energy: -161.936887 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -47.842 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -595.818217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.818217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.944046 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.002 local terms energy: -164.598720 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -581.921800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.327268 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.003 local terms energy: -151.834207 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -581.348086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.348086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633553 (E_RNA) where: Base-Base interactions energy: -426.069 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.008 local terms energy: -155.556322 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -583.921944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.972570 (E_RNA) where: Base-Base interactions energy: -424.029 where: short stacking energy: -158.855 Base-Backbone interact. energy: -0.000 local terms energy: -159.943199 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -566.843015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.144846 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -155.356234 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -570.032331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518847 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.005 local terms energy: -150.020103 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -492.364835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.364835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.643874 (E_RNA) where: Base-Base interactions energy: -370.194 where: short stacking energy: -133.460 Base-Backbone interact. energy: 3.768 local terms energy: -129.217481 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -477.702073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.702073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.591270 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -135.782 Base-Backbone interact. energy: 0.181 local terms energy: -111.865192 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -596.349744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.510352 (E_RNA) where: Base-Base interactions energy: -439.964 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.000 local terms energy: -157.305892 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -605.603166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.603166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.782064 (E_RNA) where: Base-Base interactions energy: -441.791 where: short stacking energy: -166.716 Base-Backbone interact. energy: -0.001 local terms energy: -163.989957 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -588.343199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.343199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807646 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.163 local terms energy: -163.083989 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -583.004128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308958 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.123 local terms energy: -163.113320 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -574.779651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.779651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.070236 (E_RNA) where: Base-Base interactions energy: -429.107 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.001 local terms energy: -145.962388 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -575.206791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.804516 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.007 local terms energy: -153.708097 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -562.651731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.471484 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.001 local terms energy: -153.494135 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -565.662070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.662070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223353 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.414 local terms energy: -148.463537 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -47.553 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: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -498.866555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.866555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.405168 (E_RNA) where: Base-Base interactions energy: -361.603 where: short stacking energy: -129.417 Base-Backbone interact. energy: 0.013 local terms energy: -140.815208 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -468.841641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.841641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.247277 (E_RNA) where: Base-Base interactions energy: -361.598 where: short stacking energy: -132.537 Base-Backbone interact. energy: 1.313 local terms energy: -109.961915 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 1.406 (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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -601.044026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.044026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.278986 (E_RNA) where: Base-Base interactions energy: -433.106 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.001 local terms energy: -168.217709 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -610.513525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.513525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.683057 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -173.100 Base-Backbone interact. energy: -0.047 local terms energy: -174.467008 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.142 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -588.308177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.381687 (E_RNA) where: Base-Base interactions energy: -437.515 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.004 local terms energy: -150.862462 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.808 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: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -590.382227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515553 (E_RNA) where: Base-Base interactions energy: -445.400 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.004 local terms energy: -145.111471 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -573.317999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.317999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.766610 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.006 local terms energy: -161.521233 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.784 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -579.670424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012121 (E_RNA) where: Base-Base interactions energy: -430.334 where: short stacking energy: -166.467 Base-Backbone interact. energy: -0.166 local terms energy: -149.512103 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.806 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: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -567.896380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.896380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.197016 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.240 local terms energy: -149.477016 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.087 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: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -558.281553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.281553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.707208 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.003 local terms energy: -136.462927 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -479.572231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.572231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.555817 (E_RNA) where: Base-Base interactions energy: -369.682 where: short stacking energy: -139.896 Base-Backbone interact. energy: 1.028 local terms energy: -115.901699 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -476.329362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.329362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.129451 (E_RNA) where: Base-Base interactions energy: -341.650 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.681 local terms energy: -136.797574 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -40.603 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: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -601.261567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.261567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.313905 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -169.665 Base-Backbone interact. energy: -0.211 local terms energy: -163.306536 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -599.956930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.956930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119613 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.001 local terms energy: -167.189593 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -49.235 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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -590.774085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.774085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.464849 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.002 local terms energy: -164.764709 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -588.899134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.899134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057023 (E_RNA) where: Base-Base interactions energy: -440.053 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.002 local terms energy: -149.001722 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -51.796 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -561.042009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.042009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.416625 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.001 local terms energy: -148.442940 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -580.624941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.624941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.851110 (E_RNA) where: Base-Base interactions energy: -421.303 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.001 local terms energy: -159.547395 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -561.377288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.377288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.561822 (E_RNA) where: Base-Base interactions energy: -421.449 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.019 local terms energy: -140.890010 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -559.966836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.966836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395897 (E_RNA) where: Base-Base interactions energy: -407.183 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.005 local terms energy: -153.207520 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -484.532651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.532651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.674823 (E_RNA) where: Base-Base interactions energy: -353.879 where: short stacking energy: -130.610 Base-Backbone interact. energy: -0.266 local terms energy: -133.529819 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -492.986753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.986753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.306217 (E_RNA) where: Base-Base interactions energy: -370.738 where: short stacking energy: -137.495 Base-Backbone interact. energy: 3.026 local terms energy: -127.594032 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -614.236466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.236466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.345725 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.000 local terms energy: -172.773743 where: bonds (distance) C4'-P energy: -31.027 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -52.360 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: 322 Temperature: 0.950000 Total energy: -606.018963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.018963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.204556 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.289 local terms energy: -158.008698 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -596.911911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.911911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101397 (E_RNA) where: Base-Base interactions energy: -439.203 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.002 local terms energy: -157.896373 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -591.208648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.208648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.370965 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.002 local terms energy: -160.229153 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.212971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.212971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.648550 (E_RNA) where: Base-Base interactions energy: -427.585 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.001 local terms energy: -148.061865 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -49.154 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: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -578.398241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748190 (E_RNA) where: Base-Base interactions energy: -431.606 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.002 local terms energy: -147.140132 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -552.730260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.466295 (E_RNA) where: Base-Base interactions energy: -402.389 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.162 local terms energy: -150.915953 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -47.347 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: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -552.799242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.799242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.278347 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.002 local terms energy: -140.800248 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -486.268174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.268174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.624447 (E_RNA) where: Base-Base interactions energy: -363.303 where: short stacking energy: -128.209 Base-Backbone interact. energy: 0.616 local terms energy: -123.937182 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -39.252 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -471.649082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.649082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.993060 (E_RNA) where: Base-Base interactions energy: -352.972 where: short stacking energy: -127.311 Base-Backbone interact. energy: 1.058 local terms energy: -122.078676 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -605.582229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.582229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.725295 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.000 local terms energy: -162.924960 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -50.712 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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -598.761093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.761093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097340 (E_RNA) where: Base-Base interactions energy: -442.094 where: short stacking energy: -169.163 Base-Backbone interact. energy: -0.367 local terms energy: -156.636802 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -50.414 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: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -597.604836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.604836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.696555 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.000 local terms energy: -159.412030 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -48.512 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: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -585.290864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.290864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.525312 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -161.912 Base-Backbone interact. energy: -0.149 local terms energy: -161.594721 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -582.616943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.616943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.814752 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -168.500 Base-Backbone interact. energy: -0.042 local terms energy: -152.255868 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.763 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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -575.830754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.236702 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.280 local terms energy: -157.260484 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -45.828 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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -570.433112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.922100 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.002 local terms energy: -144.873329 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -554.793103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.793103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.410787 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.622 local terms energy: -148.984386 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -499.249990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.249990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.143679 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.130 local terms energy: -110.906388 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -41.487 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -457.678194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.678194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.686681 (E_RNA) where: Base-Base interactions energy: -337.428 where: short stacking energy: -123.397 Base-Backbone interact. energy: 1.268 local terms energy: -125.526723 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -31.077 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -611.423601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.423601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.575545 (E_RNA) where: Base-Base interactions energy: -435.408 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.041 local terms energy: -176.126590 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -50.177 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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -600.467379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.652920 (E_RNA) where: Base-Base interactions energy: -437.525 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.000 local terms energy: -163.127393 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -593.340736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.340736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.836803 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.631 local terms energy: -162.405565 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -583.858324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222573 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.008 local terms energy: -147.315503 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -581.619826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.619826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143412 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.579 local terms energy: -152.169042 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -572.219543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.219543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.396475 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.005 local terms energy: -157.349567 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.477 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: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -567.010681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.010681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073921 (E_RNA) where: Base-Base interactions energy: -422.962 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.036 local terms energy: -145.050190 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -557.540263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.063644 (E_RNA) where: Base-Base interactions energy: -412.116 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.001 local terms energy: -145.946230 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -46.693 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: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -455.809043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.809043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.126626 (E_RNA) where: Base-Base interactions energy: -339.098 where: short stacking energy: -128.847 Base-Backbone interact. energy: 3.268 local terms energy: -128.296991 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -505.243248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.243248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.835145 (E_RNA) where: Base-Base interactions energy: -371.784 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.557 local terms energy: -136.493617 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -608.926065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.926065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.073451 (E_RNA) where: Base-Base interactions energy: -440.251 where: short stacking energy: -165.543 Base-Backbone interact. energy: 1.806 local terms energy: -170.628934 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -51.991 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -600.863183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.863183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.015723 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -165.815 Base-Backbone interact. energy: -0.045 local terms energy: -165.154658 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -51.412 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: 325 Temperature: 1.000000 Total energy: -597.122361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.387444 (E_RNA) where: Base-Base interactions energy: -428.625 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.280 local terms energy: -168.956013 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -591.802372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.802372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068688 (E_RNA) where: Base-Base interactions energy: -437.242 where: short stacking energy: -167.987 Base-Backbone interact. energy: -0.010 local terms energy: -154.816683 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.879 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: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -573.052014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.052014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526918 (E_RNA) where: Base-Base interactions energy: -418.461 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.000 local terms energy: -156.372573 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -571.128447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.128447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275579 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -161.843 Base-Backbone interact. energy: -0.004 local terms energy: -145.380054 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -567.465272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.465272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699365 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.017 local terms energy: -153.812192 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -568.875865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.875865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.311555 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.158 local terms energy: -141.398843 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -49.332 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -473.773792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.078280 (E_RNA) where: Base-Base interactions energy: -346.254 where: short stacking energy: -128.310 Base-Backbone interact. energy: 0.162 local terms energy: -130.986381 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -490.656534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.656534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.908424 (E_RNA) where: Base-Base interactions energy: -377.059 where: short stacking energy: -142.690 Base-Backbone interact. energy: 0.746 local terms energy: -114.595464 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -40.457 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -600.646494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.921692 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -171.264 Base-Backbone interact. energy: -0.007 local terms energy: -159.490813 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -607.855024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.855024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.128315 (E_RNA) where: Base-Base interactions energy: -440.290 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.003 local terms energy: -167.835353 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -601.639709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.639709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685928 (E_RNA) where: Base-Base interactions energy: -440.138 where: short stacking energy: -173.263 Base-Backbone interact. energy: -0.008 local terms energy: -161.540025 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -51.298 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: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -584.268682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653336 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.006 local terms energy: -156.155540 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -574.656601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.656601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836418 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.001 local terms energy: -149.208186 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -572.535176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.535176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647573 (E_RNA) where: Base-Base interactions energy: -417.652 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.075 local terms energy: -155.289896 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -572.776853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.114499 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.001 local terms energy: -140.856314 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -561.793218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009983 (E_RNA) where: Base-Base interactions energy: -411.910 where: short stacking energy: -154.740 Base-Backbone interact. energy: -0.004 local terms energy: -150.095743 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -48.102 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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -509.646706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.646706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.435993 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -144.758 Base-Backbone interact. energy: -0.718 local terms energy: -124.064686 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 2.789 (S_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: 326 Temperature: 1.350000 Total energy: -464.478858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.478858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.156114 (E_RNA) where: Base-Base interactions energy: -339.734 where: short stacking energy: -125.384 Base-Backbone interact. energy: 0.664 local terms energy: -129.086132 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -611.558846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.558846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.988487 (E_RNA) where: Base-Base interactions energy: -452.596 where: short stacking energy: -181.095 Base-Backbone interact. energy: -0.576 local terms energy: -158.816792 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -603.171204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.355206 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.240 local terms energy: -165.010919 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -49.016 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: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.702446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.702446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.163083 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.003 local terms energy: -165.152452 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -589.384455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817473 (E_RNA) where: Base-Base interactions energy: -430.909 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.009 local terms energy: -160.456670 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -577.752223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.752223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065726 (E_RNA) where: Base-Base interactions energy: -422.700 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.590 local terms energy: -154.775616 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -572.998846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.645949 (E_RNA) where: Base-Base interactions energy: -424.014 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.001 local terms energy: -149.631449 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -48.603 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: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -581.442579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153566 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.001 local terms energy: -163.445776 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -562.914665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.424028 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.001 local terms energy: -139.958148 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -48.666 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -511.545075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.545075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.905674 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -143.476 Base-Backbone interact. energy: 3.331 local terms energy: -130.945697 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -471.750241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.750241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.373086 (E_RNA) where: Base-Base interactions energy: -339.815 where: short stacking energy: -125.816 Base-Backbone interact. energy: 1.431 local terms energy: -134.989181 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -618.569943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.569943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.620476 (E_RNA) where: Base-Base interactions energy: -444.520 where: short stacking energy: -175.638 Base-Backbone interact. energy: -0.083 local terms energy: -174.017600 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -611.030595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.030595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.209997 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -170.340 Base-Backbone interact. energy: -0.001 local terms energy: -166.771174 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -53.230 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -585.775608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.105990 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -165.784 Base-Backbone interact. energy: 0.378 local terms energy: -158.297821 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -589.291464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.580789 (E_RNA) where: Base-Base interactions energy: -430.372 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.001 local terms energy: -159.208168 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -587.574069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.574069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955100 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.001 local terms energy: -159.384580 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -571.361842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.361842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996705 (E_RNA) where: Base-Base interactions energy: -420.684 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.172 local terms energy: -151.140595 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -563.841614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936356 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.041 local terms energy: -144.682876 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -559.955518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.955518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300929 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.047 local terms energy: -141.139003 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -51.204 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -502.505683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.505683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.943050 (E_RNA) where: Base-Base interactions energy: -382.048 where: short stacking energy: -146.458 Base-Backbone interact. energy: 2.431 local terms energy: -124.326319 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -40.067 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -497.244622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.244622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.759518 (E_RNA) where: Base-Base interactions energy: -368.161 where: short stacking energy: -135.871 Base-Backbone interact. energy: -1.175 local terms energy: -128.423235 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -36.726 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: 329 Temperature: 0.900000 Total energy: -606.467134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.512641 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.004 local terms energy: -164.360429 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -50.991 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -604.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.895893 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.003 local terms energy: -170.878619 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -597.583454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.271069 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -169.088 Base-Backbone interact. energy: -0.007 local terms energy: -162.977323 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -595.171331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219008 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.001 local terms energy: -156.194928 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -573.730595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.730595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.078986 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.001 local terms energy: -152.822384 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -580.147122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.186498 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.012 local terms energy: -144.895904 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.364 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -557.711915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.711915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.503867 (E_RNA) where: Base-Base interactions energy: -399.331 where: short stacking energy: -157.079 Base-Backbone interact. energy: -0.022 local terms energy: -159.150601 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -48.229 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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -512.301933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.301933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.831160 (E_RNA) where: Base-Base interactions energy: -375.853 where: short stacking energy: -136.200 Base-Backbone interact. energy: 0.042 local terms energy: -141.020231 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -559.319602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.319602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551589 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.001 local terms energy: -151.835456 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -508.539956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.539956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.657191 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.293 local terms energy: -131.628553 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -608.628324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.628324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832757 (E_RNA) where: Base-Base interactions energy: -443.566 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.000 local terms energy: -165.266506 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -51.930 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: 330 Temperature: 0.950000 Total energy: -600.329812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.329812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607735 (E_RNA) where: Base-Base interactions energy: -435.419 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.174 local terms energy: -165.014603 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -592.841757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.841757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015228 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -170.624 Base-Backbone interact. energy: -0.017 local terms energy: -155.955645 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -51.360 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -589.845695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.845695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.014884 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.002 local terms energy: -161.301505 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -579.948754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.948754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.131996 (E_RNA) where: Base-Base interactions energy: -434.995 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.002 local terms energy: -145.736542 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -576.870708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.870708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.239248 (E_RNA) where: Base-Base interactions energy: -426.341 where: short stacking energy: -165.023 Base-Backbone interact. energy: -0.500 local terms energy: -150.472331 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -519.359583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.359583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.546304 (E_RNA) where: Base-Base interactions energy: -398.220 where: short stacking energy: -142.470 Base-Backbone interact. energy: 2.358 local terms energy: -123.684045 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -555.463960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.463960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.750608 (E_RNA) where: Base-Base interactions energy: -411.090 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.285 local terms energy: -144.375116 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -560.985450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.985450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.397546 (E_RNA) where: Base-Base interactions energy: -415.777 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.001 local terms energy: -145.619409 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -48.108 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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -466.424363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.424363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.355370 (E_RNA) where: Base-Base interactions energy: -347.543 where: short stacking energy: -128.750 Base-Backbone interact. energy: -1.053 local terms energy: -120.759515 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -40.200 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: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -612.370999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.370999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.478678 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.001 local terms energy: -172.460867 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -52.204 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: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -603.937234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.937234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.028465 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.156 local terms energy: -164.339676 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -595.234101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.234101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.782773 (E_RNA) where: Base-Base interactions energy: -430.941 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.004 local terms energy: -164.838606 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -588.967615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.967615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551501 (E_RNA) where: Base-Base interactions energy: -437.397 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.001 local terms energy: -152.153790 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -49.274 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: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -586.496480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.062202 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.004 local terms energy: -154.307917 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -577.699419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.699419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.793567 (E_RNA) where: Base-Base interactions energy: -424.465 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.149 local terms energy: -153.179706 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -51.336 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -516.311191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.311191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.264695 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.102 local terms energy: -128.653103 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -565.988109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.988109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401328 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -160.564 Base-Backbone interact. energy: 0.008 local terms energy: -144.201359 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -562.686365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.686365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308993 (E_RNA) where: Base-Base interactions energy: -415.220 where: short stacking energy: -157.035 Base-Backbone interact. energy: 0.135 local terms energy: -148.224134 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -468.401292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.401292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.421510 (E_RNA) where: Base-Base interactions energy: -354.558 where: short stacking energy: -129.665 Base-Backbone interact. energy: -1.505 local terms energy: -116.358341 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -606.747727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.769601 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.001 local terms energy: -166.164763 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -607.564167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.564167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.673890 (E_RNA) where: Base-Base interactions energy: -449.853 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.002 local terms energy: -157.818263 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.979 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: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -591.872304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.872304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997495 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.000 local terms energy: -151.398480 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -578.150977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.395319 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.001 local terms energy: -147.035543 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.244 (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: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -595.545573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.545573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767644 (E_RNA) where: Base-Base interactions energy: -438.272 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.001 local terms energy: -157.673235 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -579.802070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165946 (E_RNA) where: Base-Base interactions energy: -416.861 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.002 local terms energy: -163.303472 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -50.930 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: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -579.019797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.019797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613661 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.003 local terms energy: -151.887952 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -505.967798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.967798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.309707 (E_RNA) where: Base-Base interactions energy: -364.530 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.819 local terms energy: -144.960889 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -38.088 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: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -567.951021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.951021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546605 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.009 local terms energy: -156.715513 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -51.515 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -473.372466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.372466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.462557 (E_RNA) where: Base-Base interactions energy: -355.972 where: short stacking energy: -123.905 Base-Backbone interact. energy: -1.158 local terms energy: -117.332893 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -35.512 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: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.355087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.355087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.591316 (E_RNA) where: Base-Base interactions energy: -443.463 where: short stacking energy: -172.880 Base-Backbone interact. energy: -0.010 local terms energy: -164.118415 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.004 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: 333 Temperature: 0.950000 Total energy: -606.132517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.132517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199164 (E_RNA) where: Base-Base interactions energy: -435.049 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.041 local terms energy: -171.108604 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -50.437 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -593.087862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.087862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.646614 (E_RNA) where: Base-Base interactions energy: -431.209 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.010 local terms energy: -162.427714 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.546 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: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -596.288883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.288883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492620 (E_RNA) where: Base-Base interactions energy: -443.709 where: short stacking energy: -168.242 Base-Backbone interact. energy: -0.001 local terms energy: -152.782377 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -579.906010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.906010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119269 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -166.068 Base-Backbone interact. energy: -0.002 local terms energy: -146.956849 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -585.540883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.540883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905198 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.002 local terms energy: -151.041178 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -48.769 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -571.249580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523519 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.047 local terms energy: -148.256009 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.274 (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: 333 Temperature: 1.250000 Total energy: -562.984823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.984823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289224 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.006 local terms energy: -139.253348 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -494.782951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.782951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.675849 (E_RNA) where: Base-Base interactions energy: -374.775 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.499 local terms energy: -122.401646 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -477.886282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.886282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.729053 (E_RNA) where: Base-Base interactions energy: -363.988 where: short stacking energy: -134.912 Base-Backbone interact. energy: 1.408 local terms energy: -116.148992 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -608.086389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.086389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.196557 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.001 local terms energy: -170.964260 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -607.087108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.087108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521159 (E_RNA) where: Base-Base interactions energy: -448.299 where: short stacking energy: -171.965 Base-Backbone interact. energy: -0.156 local terms energy: -159.066088 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -50.497 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -592.895342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.116966 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.002 local terms energy: -164.759616 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -47.554 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: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -587.372253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.372253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.558639 (E_RNA) where: Base-Base interactions energy: -434.882 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.001 local terms energy: -152.676003 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -584.966390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.966390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143880 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.007 local terms energy: -160.952015 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -579.552376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.552376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.860933 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.006 local terms energy: -152.679121 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -576.381678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.755401 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.001 local terms energy: -146.168308 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -568.915920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.377751 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -161.958 Base-Backbone interact. energy: -0.003 local terms energy: -153.868873 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -490.351077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.351077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.702510 (E_RNA) where: Base-Base interactions energy: -358.476 where: short stacking energy: -137.325 Base-Backbone interact. energy: -1.009 local terms energy: -132.218111 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -496.679884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.679884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.730578 (E_RNA) where: Base-Base interactions energy: -376.554 where: short stacking energy: -132.419 Base-Backbone interact. energy: 5.099 local terms energy: -127.276369 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -604.331649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.331649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.398606 (E_RNA) where: Base-Base interactions energy: -437.236 where: short stacking energy: -168.308 Base-Backbone interact. energy: -0.001 local terms energy: -167.161968 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -599.189024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.189024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.520943 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.012 local terms energy: -167.574438 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -595.088584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.088584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.454359 (E_RNA) where: Base-Base interactions energy: -436.433 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.002 local terms energy: -159.019270 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -589.890210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.100715 (E_RNA) where: Base-Base interactions energy: -433.976 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.042 local terms energy: -156.082096 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -48.767 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: 335 Temperature: 1.100000 Total energy: -581.738192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.738192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053472 (E_RNA) where: Base-Base interactions energy: -428.248 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.003 local terms energy: -153.802389 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -576.289830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.553718 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.001 local terms energy: -153.669011 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -570.190500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845170 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.588 local terms energy: -145.314106 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -520.781816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.781816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.541598 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -135.563 Base-Backbone interact. energy: 0.175 local terms energy: -141.916791 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -35.763 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: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -555.497568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.846231 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.002 local terms energy: -143.660764 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.067 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: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -466.097006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.097006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.632248 (E_RNA) where: Base-Base interactions energy: -345.038 where: short stacking energy: -131.287 Base-Backbone interact. energy: -0.493 local terms energy: -123.101457 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 2.535 (S_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: 336 Temperature: 0.900000 Total energy: -611.192778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.192778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.496099 (E_RNA) where: Base-Base interactions energy: -442.092 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.197 local terms energy: -169.206373 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -49.685 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -596.995767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.995767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110051 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.577 local terms energy: -151.419336 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.114 (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: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.202042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.202042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.563487 (E_RNA) where: Base-Base interactions energy: -433.014 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.041 local terms energy: -162.508242 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -49.860 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -589.754815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.754815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.047739 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.160 local terms energy: -160.097889 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -576.071608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.378441 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.007 local terms energy: -149.955270 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.881 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: 336 Temperature: 1.150000 Total energy: -579.465483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.465483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697978 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.000 local terms energy: -151.647383 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -567.465937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.465937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767457 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.006 local terms energy: -155.044818 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -523.762733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.762733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.991986 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.147 local terms energy: -129.301354 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -566.057679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.057679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.068085 (E_RNA) where: Base-Base interactions energy: -416.445 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.000 local terms energy: -149.622392 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -479.979426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.979426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.455631 (E_RNA) where: Base-Base interactions energy: -362.330 where: short stacking energy: -128.114 Base-Backbone interact. energy: 0.694 local terms energy: -120.819411 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -36.129 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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -614.045960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.045960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.186276 (E_RNA) where: Base-Base interactions energy: -448.586 where: short stacking energy: -173.905 Base-Backbone interact. energy: -0.001 local terms energy: -165.598789 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.689 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: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -596.893201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.893201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012415 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.042 local terms energy: -165.542493 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.511 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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -590.742573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.742573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.233306 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.006 local terms energy: -158.050451 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -587.923648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.212481 (E_RNA) where: Base-Base interactions energy: -430.685 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.001 local terms energy: -157.526494 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -577.850448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.850448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.146754 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.015 local terms energy: -148.799768 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -46.052 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -566.539948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.539948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.540494 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.002 local terms energy: -142.457744 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.409 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -553.152334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.152334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.545260 (E_RNA) where: Base-Base interactions energy: -407.580 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.010 local terms energy: -145.955694 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -576.050544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.050544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329359 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -149.231230 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -50.926 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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -525.034959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.034959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.601685 (E_RNA) where: Base-Base interactions energy: -393.192 where: short stacking energy: -151.945 Base-Backbone interact. energy: 0.167 local terms energy: -132.576591 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -492.211025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.211025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.109173 (E_RNA) where: Base-Base interactions energy: -365.432 where: short stacking energy: -131.782 Base-Backbone interact. energy: 1.161 local terms energy: -132.838048 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 4.898 (S_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: 338 Temperature: 0.900000 Total energy: -609.075903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.075903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.257578 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -169.146 Base-Backbone interact. energy: -0.000 local terms energy: -169.323838 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -603.776726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.776726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.884247 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.001 local terms energy: -162.758786 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -52.145 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: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -590.545212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.545212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751106 (E_RNA) where: Base-Base interactions energy: -438.240 where: short stacking energy: -170.851 Base-Backbone interact. energy: -0.159 local terms energy: -152.351863 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -593.272165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.272165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487414 (E_RNA) where: Base-Base interactions energy: -437.666 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.001 local terms energy: -155.821104 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -584.086616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.086616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.387962 (E_RNA) where: Base-Base interactions energy: -432.667 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.001 local terms energy: -151.961788 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -583.251596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086581 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.126 local terms energy: -155.012636 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -50.925 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: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -562.215034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.215034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652436 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.001 local terms energy: -145.117667 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.420 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -565.625865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.361118 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.007 local terms energy: -148.765289 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -514.550466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.550466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.341799 (E_RNA) where: Base-Base interactions energy: -374.688 where: short stacking energy: -137.966 Base-Backbone interact. energy: 1.964 local terms energy: -142.618173 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -35.312 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: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -507.728611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.728611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940945 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -138.159 Base-Backbone interact. energy: 0.749 local terms energy: -135.542772 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -605.142946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.142946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346529 (E_RNA) where: Base-Base interactions energy: -445.111 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.000 local terms energy: -160.235482 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -599.867072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262190 (E_RNA) where: Base-Base interactions energy: -435.829 where: short stacking energy: -173.489 Base-Backbone interact. energy: -0.042 local terms energy: -164.391273 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -34.126 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.577 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -594.085985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.343247 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.002 local terms energy: -169.678474 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -51.310 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -584.242999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.242999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.468766 (E_RNA) where: Base-Base interactions energy: -433.708 where: short stacking energy: -170.480 Base-Backbone interact. energy: 0.453 local terms energy: -151.213448 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -48.487 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: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -588.426837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.681230 (E_RNA) where: Base-Base interactions energy: -434.990 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.075 local terms energy: -153.616378 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -46.902 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: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -568.119840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.119840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.296304 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.001 local terms energy: -146.872476 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -563.080728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.392965 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -154.804 Base-Backbone interact. energy: 0.466 local terms energy: -152.896382 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.056 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: 339 Temperature: 1.250000 Total energy: -566.963082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.963082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.380182 (E_RNA) where: Base-Base interactions energy: -419.949 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.000 local terms energy: -147.430478 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -503.479571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.479571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.806170 (E_RNA) where: Base-Base interactions energy: -373.426 where: short stacking energy: -134.258 Base-Backbone interact. energy: -0.092 local terms energy: -130.287503 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -35.939 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: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -500.775077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.775077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.993337 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -135.910 Base-Backbone interact. energy: 0.572 local terms energy: -125.269656 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -38.274 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: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -607.776051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.044880 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -168.671 Base-Backbone interact. energy: -0.000 local terms energy: -170.681230 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -50.735 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -602.509499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.509499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.847704 (E_RNA) where: Base-Base interactions energy: -442.956 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.002 local terms energy: -159.890210 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -597.458816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.458816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.876175 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.006 local terms energy: -162.686732 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.048 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: 340 Temperature: 1.050000 Total energy: -587.823651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.823651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015718 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.001 local terms energy: -151.079131 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -48.464 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -584.515402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.515402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.785947 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.000 local terms energy: -158.913007 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -574.095595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.095595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.250095 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.282 local terms energy: -146.635206 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -576.030776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260127 (E_RNA) where: Base-Base interactions energy: -422.938 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.477 local terms energy: -152.845361 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.575 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: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -562.865821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.865821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.990463 (E_RNA) where: Base-Base interactions energy: -407.185 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.001 local terms energy: -155.804084 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -49.818 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -497.427278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.427278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660075 (E_RNA) where: Base-Base interactions energy: -362.574 where: short stacking energy: -140.817 Base-Backbone interact. energy: -0.157 local terms energy: -137.929898 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -40.176 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: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -477.234040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.234040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.008480 (E_RNA) where: Base-Base interactions energy: -359.828 where: short stacking energy: -129.668 Base-Backbone interact. energy: -0.855 local terms energy: -117.325667 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.176357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.176357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.322579 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.001 local terms energy: -169.195557 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -603.331015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.331015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.532095 (E_RNA) where: Base-Base interactions energy: -436.837 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.001 local terms energy: -166.694651 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -48.688 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: 341 Temperature: 1.000000 Total energy: -595.859044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.859044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.975003 (E_RNA) where: Base-Base interactions energy: -440.638 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.011 local terms energy: -155.325131 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -585.372635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.372635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967309 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -166.300 Base-Backbone interact. energy: -0.001 local terms energy: -160.049962 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.996 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -585.776586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.776586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.256283 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -169.592 Base-Backbone interact. energy: -0.020 local terms energy: -156.954734 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -579.824710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.824710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.026910 (E_RNA) where: Base-Base interactions energy: -423.619 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.002 local terms energy: -156.405921 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -48.063 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -574.395938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.784514 (E_RNA) where: Base-Base interactions energy: -420.433 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.384 local terms energy: -153.967471 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -496.824990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.824990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.611782 (E_RNA) where: Base-Base interactions energy: -367.248 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.007 local terms energy: -132.355927 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 2.787 (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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -555.092910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.092910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335243 (E_RNA) where: Base-Base interactions energy: -426.731 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.003 local terms energy: -128.602038 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -47.435 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: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -496.835662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.835662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.908663 (E_RNA) where: Base-Base interactions energy: -374.622 where: short stacking energy: -136.159 Base-Backbone interact. energy: 0.124 local terms energy: -123.409908 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -604.552661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.552661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.790078 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.002 local terms energy: -160.255311 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -49.400 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -608.272624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.473383 (E_RNA) where: Base-Base interactions energy: -442.966 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.001 local terms energy: -165.506105 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -50.986 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: 342 Temperature: 1.000000 Total energy: -599.687921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.687921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.843250 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.001 local terms energy: -166.908239 where: bonds (distance) C4'-P energy: -33.135 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -596.681192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.681192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700029 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -170.039 Base-Backbone interact. energy: -0.001 local terms energy: -151.328835 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -576.601547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.601547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.948409 (E_RNA) where: Base-Base interactions energy: -434.754 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.004 local terms energy: -142.189846 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -47.149 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: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -577.502686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.502686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.075888 (E_RNA) where: Base-Base interactions energy: -422.063 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.001 local terms energy: -156.011883 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -504.709297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.709297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.936676 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -134.417 Base-Backbone interact. energy: -0.488 local terms energy: -141.446996 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -39.092 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: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -558.407522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.407522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.184949 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.016 local terms energy: -143.807749 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -518.152399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.152399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.742317 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -147.494 Base-Backbone interact. energy: 0.217 local terms energy: -130.444841 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -552.713569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.713569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.956702 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -158.114 Base-Backbone interact. energy: 0.577 local terms energy: -140.128636 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -601.913915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.913915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.333807 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -170.949 Base-Backbone interact. energy: 0.925 local terms energy: -161.438811 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.589 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: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -606.824028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.824028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.923801 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.003 local terms energy: -167.569944 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -596.912008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.912008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122271 (E_RNA) where: Base-Base interactions energy: -435.930 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.001 local terms energy: -161.191772 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -599.903521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.903521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142446 (E_RNA) where: Base-Base interactions energy: -440.998 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.163 local terms energy: -158.981624 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -572.591954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.591954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.807194 (E_RNA) where: Base-Base interactions energy: -433.968 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.016 local terms energy: -138.823530 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.021 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -572.118582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.118582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.160430 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.042 local terms energy: -144.402706 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -513.314452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.314452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.721148 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.060 local terms energy: -120.408592 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -555.122314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.122314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631168 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.046 local terms energy: -133.388194 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -47.819 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -515.964108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.964108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.439664 (E_RNA) where: Base-Base interactions energy: -386.355 where: short stacking energy: -145.406 Base-Backbone interact. energy: 1.682 local terms energy: -131.766836 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -41.031 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: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -528.544534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.544534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.157480 (E_RNA) where: Base-Base interactions energy: -391.843 where: short stacking energy: -144.370 Base-Backbone interact. energy: -0.677 local terms energy: -136.637620 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -43.873 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -603.818744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881056 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.199 local terms energy: -168.399980 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.710 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -600.329218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.329218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471881 (E_RNA) where: Base-Base interactions energy: -435.187 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.001 local terms energy: -165.283645 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -599.188255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.188255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.509904 (E_RNA) where: Base-Base interactions energy: -437.656 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.041 local terms energy: -161.812593 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.483 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -583.501377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.501377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927385 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.000 local terms energy: -160.706212 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -577.961671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.961671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.059109 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.042 local terms energy: -150.796142 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -577.511458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.511458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850941 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.081 local terms energy: -161.096060 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.847 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -561.268866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.268866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.594346 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.241 local terms energy: -139.393095 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -521.797021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.797021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.246152 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -140.910 Base-Backbone interact. energy: -0.008 local terms energy: -135.488188 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -37.644 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: 9, replica: 3 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -547.022467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.022467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802204 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.124 local terms energy: -144.979415 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.103 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -524.596257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.596257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.787552 (E_RNA) where: Base-Base interactions energy: -395.202 where: short stacking energy: -142.502 Base-Backbone interact. energy: -1.990 local terms energy: -127.595178 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -609.963454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.963454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013087 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.001 local terms energy: -169.383471 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -600.200460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.544043 (E_RNA) where: Base-Base interactions energy: -435.922 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.122 local terms energy: -164.499457 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -49.719 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: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -590.129796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.129796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528660 (E_RNA) where: Base-Base interactions energy: -432.408 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.002 local terms energy: -158.118809 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -574.887321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.887321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445661 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.004 local terms energy: -151.513944 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.668 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -592.660405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.837127 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.002 local terms energy: -157.939180 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -573.114909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.114909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.268658 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.086 local terms energy: -139.428116 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -45.359 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -550.674288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.674288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.889743 (E_RNA) where: Base-Base interactions energy: -418.502 where: short stacking energy: -158.719 Base-Backbone interact. energy: -0.004 local terms energy: -132.384315 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -562.683520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.683520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.091313 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.001 local terms energy: -151.841552 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.239 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: 345 Temperature: 1.300000 Total energy: -515.478175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.478175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.981486 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -148.573 Base-Backbone interact. energy: 0.698 local terms energy: -136.618580 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -498.776403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.776403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.688240 (E_RNA) where: Base-Base interactions energy: -367.051 where: short stacking energy: -135.926 Base-Backbone interact. energy: 1.598 local terms energy: -134.235517 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -40.833 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -620.843561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.843561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.962026 (E_RNA) where: Base-Base interactions energy: -450.735 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.000 local terms energy: -170.226400 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -601.476934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.476934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662112 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -165.196 Base-Backbone interact. energy: -0.000 local terms energy: -167.431244 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -592.062333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.062333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.289781 (E_RNA) where: Base-Base interactions energy: -432.113 where: short stacking energy: -168.040 Base-Backbone interact. energy: -0.002 local terms energy: -160.175381 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -582.001835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.001835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541867 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.159 local terms energy: -151.265331 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -597.343882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.602791 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.000 local terms energy: -159.720452 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -577.256120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.256120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608973 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.001 local terms energy: -152.702220 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -558.505455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979980 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.002 local terms energy: -140.734008 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -561.609357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.609357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780013 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.002 local terms energy: -133.608157 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -500.100352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.100352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.283175 (E_RNA) where: Base-Base interactions energy: -381.810 where: short stacking energy: -142.492 Base-Backbone interact. energy: -1.216 local terms energy: -118.257546 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -488.172405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.172405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.507980 (E_RNA) where: Base-Base interactions energy: -374.673 where: short stacking energy: -131.827 Base-Backbone interact. energy: 1.565 local terms energy: -115.399685 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -39.189 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: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -605.885148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376186 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.001 local terms energy: -172.296344 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -603.325849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.325849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.479929 (E_RNA) where: Base-Base interactions energy: -439.759 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.001 local terms energy: -163.720200 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -592.689345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.689345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.097434 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.000 local terms energy: -155.680029 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -592.524684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.799164 (E_RNA) where: Base-Base interactions energy: -433.030 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.002 local terms energy: -161.307473 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -579.267878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.267878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.423261 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.042 local terms energy: -149.307009 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -569.524360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.524360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.916301 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.014 local terms energy: -154.066986 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -575.408817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.408817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.007254 (E_RNA) where: Base-Base interactions energy: -430.453 where: short stacking energy: -168.196 Base-Backbone interact. energy: -0.004 local terms energy: -145.550772 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -48.501 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -567.071088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.071088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637848 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.005 local terms energy: -150.902492 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -502.908592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.908592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.534962 (E_RNA) where: Base-Base interactions energy: -358.309 where: short stacking energy: -128.248 Base-Backbone interact. energy: 2.475 local terms energy: -147.700690 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -38.282 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: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -464.795451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.795451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.553212 (E_RNA) where: Base-Base interactions energy: -350.562 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.763 local terms energy: -119.227627 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 5.758 (S_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: 348 Temperature: 0.900000 Total energy: -606.974277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.974277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.133156 (E_RNA) where: Base-Base interactions energy: -439.666 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.042 local terms energy: -167.425522 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -50.104 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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -600.322088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.322088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381645 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.002 local terms energy: -155.307174 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -595.531738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.531738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716597 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -165.254 Base-Backbone interact. energy: 0.454 local terms energy: -163.962133 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -579.947023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.947023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205913 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.002 local terms energy: -146.915316 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -573.204740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.204740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.291418 (E_RNA) where: Base-Base interactions energy: -426.656 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.002 local terms energy: -147.980001 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -557.108821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.108821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.518500 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -158.243 Base-Backbone interact. energy: -0.003 local terms energy: -144.143772 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -46.396 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: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -563.616481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.616481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.887732 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -158.862 Base-Backbone interact. energy: -0.176 local terms energy: -147.075280 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -48.128 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -551.476026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.980758 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.003 local terms energy: -137.884621 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -509.985749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.985749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.313300 (E_RNA) where: Base-Base interactions energy: -373.568 where: short stacking energy: -141.799 Base-Backbone interact. energy: -1.345 local terms energy: -136.400590 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -480.619006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.619006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.726286 (E_RNA) where: Base-Base interactions energy: -355.601 where: short stacking energy: -140.811 Base-Backbone interact. energy: -0.215 local terms energy: -126.910996 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -602.752629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.271595 (E_RNA) where: Base-Base interactions energy: -444.203 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.001 local terms energy: -159.067612 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -604.245845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.669102 (E_RNA) where: Base-Base interactions energy: -443.230 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.003 local terms energy: -161.698765 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -600.293063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.293063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451445 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.001 local terms energy: -166.977361 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -570.510837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722783 (E_RNA) where: Base-Base interactions energy: -419.930 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.157 local terms energy: -150.636043 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -43.990 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -580.725093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910714 (E_RNA) where: Base-Base interactions energy: -434.941 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.002 local terms energy: -145.968211 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.282 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: 349 Temperature: 1.150000 Total energy: -583.940492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.940492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.364220 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.129 local terms energy: -158.388282 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -50.248 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: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -560.226895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.226895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.586778 (E_RNA) where: Base-Base interactions energy: -411.693 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.014 local terms energy: -148.879639 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -47.978 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: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -558.397474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.397474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.568718 (E_RNA) where: Base-Base interactions energy: -416.125 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.005 local terms energy: -142.881332 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -495.449453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.449453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.559313 (E_RNA) where: Base-Base interactions energy: -369.386 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.901 local terms energy: -126.271778 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -474.719760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.719760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.315544 (E_RNA) where: Base-Base interactions energy: -363.071 where: short stacking energy: -134.569 Base-Backbone interact. energy: -0.216 local terms energy: -114.028516 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 2.596 (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: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -611.664142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.664142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.700007 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.002 local terms energy: -169.020277 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -612.503891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.503891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.683192 (E_RNA) where: Base-Base interactions energy: -443.063 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.002 local terms energy: -169.617624 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -52.069 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: 350 Temperature: 1.000000 Total energy: -592.862195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.862195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.998110 (E_RNA) where: Base-Base interactions energy: -436.331 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.038 local terms energy: -157.641589 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -583.954545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.954545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200331 (E_RNA) where: Base-Base interactions energy: -431.459 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.061 local terms energy: -152.681072 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -47.588 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -588.569713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.758649 (E_RNA) where: Base-Base interactions energy: -434.501 where: short stacking energy: -172.484 Base-Backbone interact. energy: -0.003 local terms energy: -154.254508 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -575.643084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.643084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681999 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -159.529 Base-Backbone interact. energy: 1.780 local terms energy: -156.552329 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.584 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: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -565.566581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.566581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799802 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.044 local terms energy: -144.130365 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -557.730294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.730294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.774758 (E_RNA) where: Base-Base interactions energy: -418.254 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.149 local terms energy: -139.370856 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -46.616 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: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -548.861002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240821 (E_RNA) where: Base-Base interactions energy: -413.833 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.003 local terms energy: -135.404585 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -488.583563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.583563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.367681 (E_RNA) where: Base-Base interactions energy: -364.586 where: short stacking energy: -134.708 Base-Backbone interact. energy: 4.430 local terms energy: -129.212595 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -611.232506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.232506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.381990 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.044 local terms energy: -173.301426 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -609.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.154837 (E_RNA) where: Base-Base interactions energy: -439.318 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.000 local terms energy: -170.836475 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -585.393604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853271 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.014 local terms energy: -157.481261 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -589.978284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.978284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.498626 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.859 local terms energy: -149.853423 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -575.951945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.951945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577119 (E_RNA) where: Base-Base interactions energy: -432.621 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.045 local terms energy: -144.614563 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -578.769202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.939253 (E_RNA) where: Base-Base interactions energy: -437.826 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.001 local terms energy: -141.112477 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -568.354355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.354355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724615 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.531 local terms energy: -149.834629 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -545.865981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.865981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.346611 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.003 local terms energy: -122.914639 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -564.073490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.073490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.344404 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.091 local terms energy: -142.856926 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -499.040718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.040718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.469546 (E_RNA) where: Base-Base interactions energy: -367.478 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.130 local terms energy: -131.861766 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -39.503 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: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -603.828618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.828618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278852 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.010 local terms energy: -167.055491 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -51.653 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: 352 Temperature: 0.950000 Total energy: -602.585549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845638 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.042 local terms energy: -163.546595 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -602.639863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.639863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.856702 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -175.397 Base-Backbone interact. energy: -0.002 local terms energy: -165.160937 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.959 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: 352 Temperature: 1.050000 Total energy: -587.781457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.781457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933962 (E_RNA) where: Base-Base interactions energy: -440.081 where: short stacking energy: -167.156 Base-Backbone interact. energy: -0.003 local terms energy: -148.380724 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.153 (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: 352 Temperature: 1.100000 Total energy: -582.795141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.795141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.059721 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.001 local terms energy: -152.868730 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -566.072912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.072912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.368539 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.042 local terms energy: -152.904120 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -564.185821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.185821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.555271 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.445 local terms energy: -149.553157 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -573.756346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.756346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986496 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.003 local terms energy: -154.059135 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.651 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: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -562.118628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.118628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327908 (E_RNA) where: Base-Base interactions energy: -425.698 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.013 local terms energy: -136.616460 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -491.710559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.710559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.006137 (E_RNA) where: Base-Base interactions energy: -368.190 where: short stacking energy: -141.153 Base-Backbone interact. energy: 0.426 local terms energy: -126.242078 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -606.736292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.736292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.031558 (E_RNA) where: Base-Base interactions energy: -442.280 where: short stacking energy: -174.047 Base-Backbone interact. energy: -0.126 local terms energy: -164.625363 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.061 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: 353 Temperature: 0.950000 Total energy: -608.233651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.233651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376904 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.001 local terms energy: -167.092867 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.763 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: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -598.885489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.885489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.324085 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -166.009 Base-Backbone interact. energy: -0.004 local terms energy: -168.421094 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -575.885834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914644 (E_RNA) where: Base-Base interactions energy: -423.352 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.000 local terms energy: -153.857634 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -585.176308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532468 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.005 local terms energy: -151.201742 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -571.653118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.653118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.738173 (E_RNA) where: Base-Base interactions energy: -426.108 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.280 local terms energy: -146.155442 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -561.837561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.837561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298386 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.251 local terms energy: -148.218228 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -47.414 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -555.915078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.915078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.166049 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.022 local terms energy: -134.359358 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -556.441111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.441111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852608 (E_RNA) where: Base-Base interactions energy: -415.842 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.018 local terms energy: -141.155127 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -484.422910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.422910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.227287 (E_RNA) where: Base-Base interactions energy: -351.230 where: short stacking energy: -117.710 Base-Backbone interact. energy: 0.932 local terms energy: -136.929147 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -608.988430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.988430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.139265 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.000 local terms energy: -171.420965 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.642 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -599.372895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.372895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.636763 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.002 local terms energy: -165.266852 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -587.996860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.996860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463876 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.002 local terms energy: -154.436123 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -50.168 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: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -590.596408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.596408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.844886 (E_RNA) where: Base-Base interactions energy: -441.030 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.043 local terms energy: -149.771775 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -584.838654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.035249 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.042 local terms energy: -152.429899 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -577.247000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.461394 (E_RNA) where: Base-Base interactions energy: -427.643 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.015 local terms energy: -149.803479 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -561.846254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.846254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.090912 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.001 local terms energy: -143.577459 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -556.365481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960807 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.303 local terms energy: -142.617751 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -49.519 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: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -545.156793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.156793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.405231 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.001 local terms energy: -138.174967 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -48.753 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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -467.048274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.048274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.845700 (E_RNA) where: Base-Base interactions energy: -355.576 where: short stacking energy: -127.595 Base-Backbone interact. energy: 3.922 local terms energy: -117.191815 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -612.279073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.279073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.335873 (E_RNA) where: Base-Base interactions energy: -444.010 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.001 local terms energy: -168.325085 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -52.518 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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -604.889980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.980697 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.000 local terms energy: -167.542679 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -587.950864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.950864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148930 (E_RNA) where: Base-Base interactions energy: -434.577 where: short stacking energy: -171.837 Base-Backbone interact. energy: -0.008 local terms energy: -157.001520 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -583.800795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.015786 (E_RNA) where: Base-Base interactions energy: -433.022 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.002 local terms energy: -150.991257 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -585.499580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789303 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.000 local terms energy: -153.691119 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -50.627 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -581.785438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.785438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.193130 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.001 local terms energy: -154.550831 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -557.973812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.973812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.701402 (E_RNA) where: Base-Base interactions energy: -405.605 where: short stacking energy: -160.783 Base-Backbone interact. energy: -0.430 local terms energy: -152.665859 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -49.555 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: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -553.166509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.166509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.736015 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.260 local terms energy: -144.314342 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -556.377886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.377886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.042771 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.005 local terms energy: -141.921527 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -488.432767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.432767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.291881 (E_RNA) where: Base-Base interactions energy: -366.768 where: short stacking energy: -133.604 Base-Backbone interact. energy: 3.236 local terms energy: -125.759158 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -612.978481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.978481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.052088 (E_RNA) where: Base-Base interactions energy: -443.274 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.005 local terms energy: -170.226140 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -604.746279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.746279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.881268 (E_RNA) where: Base-Base interactions energy: -439.570 where: short stacking energy: -170.909 Base-Backbone interact. energy: -0.001 local terms energy: -165.310101 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -51.254 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: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -596.372527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.372527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.715365 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.008 local terms energy: -160.766063 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -48.246 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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -582.413882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.413882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.918714 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -162.468 Base-Backbone interact. energy: 0.102 local terms energy: -153.727990 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -585.601595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.601595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035622 (E_RNA) where: Base-Base interactions energy: -437.504 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.002 local terms energy: -149.725192 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -584.150237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.332925 (E_RNA) where: Base-Base interactions energy: -443.463 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.005 local terms energy: -140.864994 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -49.407 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: 356 Temperature: 1.200000 Total energy: -569.772270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278092 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.039 local terms energy: -147.968597 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.971 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -561.318131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.318131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.553998 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.048 local terms energy: -146.808540 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -561.411020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.411020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641852 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.593 local terms energy: -144.147925 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -50.862 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -492.467542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.467542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.769794 (E_RNA) where: Base-Base interactions energy: -362.594 where: short stacking energy: -134.933 Base-Backbone interact. energy: -1.118 local terms energy: -131.057646 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 2.302 (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: 357 Temperature: 0.900000 Total energy: -611.356756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.356756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.519152 (E_RNA) where: Base-Base interactions energy: -443.049 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.214 local terms energy: -168.922414 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -597.815930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.815930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.917956 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.002 local terms energy: -157.482669 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -599.685880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.779850 (E_RNA) where: Base-Base interactions energy: -443.140 where: short stacking energy: -172.235 Base-Backbone interact. energy: -0.006 local terms energy: -156.634521 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -51.822 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: 357 Temperature: 1.050000 Total energy: -581.167511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.167511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628664 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -172.577 Base-Backbone interact. energy: -0.001 local terms energy: -151.163883 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -572.079944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.454405 (E_RNA) where: Base-Base interactions energy: -425.091 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.003 local terms energy: -147.360387 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -576.876118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.876118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.127520 (E_RNA) where: Base-Base interactions energy: -421.237 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.001 local terms energy: -155.888871 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -565.180662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.180662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546316 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.002 local terms energy: -146.315931 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -566.956541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.956541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.274879 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.001 local terms energy: -142.159644 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -538.954460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.954460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.387828 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -151.053 Base-Backbone interact. energy: -0.303 local terms energy: -134.148181 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -498.661055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.661055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.260485 (E_RNA) where: Base-Base interactions energy: -373.538 where: short stacking energy: -142.850 Base-Backbone interact. energy: 0.474 local terms energy: -126.197159 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.137 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: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -606.232015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.498575 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.010 local terms energy: -168.669722 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -607.983703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.983703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.061964 (E_RNA) where: Base-Base interactions energy: -443.756 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.000 local terms energy: -164.596113 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -595.137478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.137478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182454 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -166.777 Base-Backbone interact. energy: -0.000 local terms energy: -158.242034 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -52.077 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -576.397123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.397123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.675182 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.002 local terms energy: -153.009128 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.915 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -578.219650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.219650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.511190 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.004 local terms energy: -148.671075 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -584.347385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.347385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505425 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.003 local terms energy: -155.424576 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.782 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: 358 Temperature: 1.200000 Total energy: -577.849510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.849510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158089 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.013 local terms energy: -161.187212 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -565.696426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.696426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998466 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.001 local terms energy: -140.134826 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.578 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: 358 Temperature: 1.300000 Total energy: -538.607255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.607255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.893070 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.006 local terms energy: -132.252138 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -45.580 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: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -490.602819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.602819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.246808 (E_RNA) where: Base-Base interactions energy: -370.154 where: short stacking energy: -137.960 Base-Backbone interact. energy: 1.187 local terms energy: -122.280058 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -39.618 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: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -609.416216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.416216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.580840 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.025 local terms energy: -170.180942 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -608.983810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.983810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.127588 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.001 local terms energy: -171.795873 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -36.718 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -52.197 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: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -602.279344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.279344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.774934 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -166.926 Base-Backbone interact. energy: -0.003 local terms energy: -164.616405 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -52.569 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -587.451913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.451913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.596987 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -170.036 Base-Backbone interact. energy: -0.001 local terms energy: -151.703499 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -48.333 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: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -577.918775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.918775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.158849 (E_RNA) where: Base-Base interactions energy: -420.906 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.003 local terms energy: -160.930916 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -578.866625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.866625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.541378 (E_RNA) where: Base-Base interactions energy: -422.893 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.002 local terms energy: -157.827624 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -566.795134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590120 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.569 local terms energy: -147.866577 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -565.027048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.027048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.462978 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.000 local terms energy: -154.984807 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -48.786 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: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -559.584405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.892063 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.006 local terms energy: -141.316748 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -500.591632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.591632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.089160 (E_RNA) where: Base-Base interactions energy: -381.647 where: short stacking energy: -143.275 Base-Backbone interact. energy: 0.372 local terms energy: -119.813221 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -39.265 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -612.111008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.111008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.293238 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.001 local terms energy: -163.531167 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -603.039975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.039975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.089820 (E_RNA) where: Base-Base interactions energy: -446.320 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.001 local terms energy: -157.106074 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -594.490715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.490715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654452 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.007 local terms energy: -162.797879 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.715541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189192 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.001 local terms energy: -160.551312 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -51.378 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -589.231221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.316376 (E_RNA) where: Base-Base interactions energy: -431.001 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.041 local terms energy: -158.273683 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -573.916481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.916481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.025110 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.004 local terms energy: -153.303176 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -562.537239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.913200 (E_RNA) where: Base-Base interactions energy: -422.419 where: short stacking energy: -161.950 Base-Backbone interact. energy: -0.001 local terms energy: -140.492970 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -567.791016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.791016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999576 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.000 local terms energy: -141.122114 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -522.919834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.919834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.663504 (E_RNA) where: Base-Base interactions energy: -394.650 where: short stacking energy: -149.565 Base-Backbone interact. energy: 2.895 local terms energy: -131.908750 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -544.572634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.572634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.165842 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -156.362 Base-Backbone interact. energy: -0.001 local terms energy: -135.630608 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -624.458501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.458501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.519602 (E_RNA) where: Base-Base interactions energy: -454.248 where: short stacking energy: -177.762 Base-Backbone interact. energy: -0.001 local terms energy: -170.270513 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -52.731 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -602.734704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.734704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.893483 (E_RNA) where: Base-Base interactions energy: -439.535 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.651 local terms energy: -162.930851 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -589.457332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.457332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727120 (E_RNA) where: Base-Base interactions energy: -431.199 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.364 local terms energy: -160.234225 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -588.824943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.824943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934736 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.001 local terms energy: -154.811809 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -587.811975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.811975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133973 (E_RNA) where: Base-Base interactions energy: -434.435 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.618 local terms energy: -153.081043 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -579.149164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.149164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582171 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -162.712 Base-Backbone interact. energy: 0.277 local terms energy: -159.307942 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -561.921898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.921898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309626 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.001 local terms energy: -144.453032 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -564.557539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.974446 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.000 local terms energy: -149.274822 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -511.201237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.201237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.014778 (E_RNA) where: Base-Base interactions energy: -377.474 where: short stacking energy: -139.916 Base-Backbone interact. energy: 0.096 local terms energy: -135.637272 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -531.757705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.757705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.335264 (E_RNA) where: Base-Base interactions energy: -398.812 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.008 local terms energy: -133.515919 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -46.291 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: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -610.082661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.082661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.436308 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.005 local terms energy: -168.868058 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -608.357809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.357809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524322 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.002 local terms energy: -169.114064 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -600.919542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.919542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.253291 (E_RNA) where: Base-Base interactions energy: -443.481 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.001 local terms energy: -157.771601 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -588.912826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.912826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.112743 (E_RNA) where: Base-Base interactions energy: -438.672 where: short stacking energy: -172.454 Base-Backbone interact. energy: -0.007 local terms energy: -151.125173 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -583.436315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.966337 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.000 local terms energy: -160.105258 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -574.779147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.779147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.197191 (E_RNA) where: Base-Base interactions energy: -427.427 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.309 local terms energy: -147.461077 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -562.746468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.746468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.994882 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.005 local terms energy: -133.906267 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -552.813572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.813572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093238 (E_RNA) where: Base-Base interactions energy: -406.129 where: short stacking energy: -153.609 Base-Backbone interact. energy: -1.180 local terms energy: -145.783750 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -563.273520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.397699 (E_RNA) where: Base-Base interactions energy: -411.249 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.001 local terms energy: -152.148246 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.546 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: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -509.690707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.690707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.036607 (E_RNA) where: Base-Base interactions energy: -389.446 where: short stacking energy: -147.610 Base-Backbone interact. energy: 2.941 local terms energy: -123.530704 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -39.427 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: 363 Temperature: 0.900000 Total energy: -609.008122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.008122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.271366 (E_RNA) where: Base-Base interactions energy: -441.542 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.001 local terms energy: -169.472274 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -600.976285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.976285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234924 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.575 local terms energy: -158.285395 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -49.752 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: 363 Temperature: 1.000000 Total energy: -601.598106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.598106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748383 (E_RNA) where: Base-Base interactions energy: -440.166 where: short stacking energy: -169.892 Base-Backbone interact. energy: -0.001 local terms energy: -161.581496 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.284 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: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -593.688998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.688998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031780 (E_RNA) where: Base-Base interactions energy: -427.499 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.000 local terms energy: -166.532568 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.428 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: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -577.487964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.646997 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.007 local terms energy: -156.987231 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -585.791840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.791840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082666 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.000 local terms energy: -159.749069 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -577.768603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.768603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.525331 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.001 local terms energy: -154.079633 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -551.983115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.983115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539617 (E_RNA) where: Base-Base interactions energy: -409.822 where: short stacking energy: -152.128 Base-Backbone interact. energy: -0.586 local terms energy: -142.131346 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -47.289 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -542.068958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234814 (E_RNA) where: Base-Base interactions energy: -420.337 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.014 local terms energy: -121.883492 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -47.767 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -516.325119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.325119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.652736 (E_RNA) where: Base-Base interactions energy: -390.158 where: short stacking energy: -147.204 Base-Backbone interact. energy: 4.894 local terms energy: -134.388669 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -614.311297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.311297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.616926 (E_RNA) where: Base-Base interactions energy: -444.787 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.001 local terms energy: -169.984385 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -597.333903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.896784 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.004 local terms energy: -162.595753 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.868 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: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.169750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.169750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346994 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.289 local terms energy: -162.327446 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.691 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: 364 Temperature: 1.050000 Total energy: -589.989509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.989509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.236776 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.002 local terms energy: -155.918200 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -48.851 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: 364 Temperature: 1.100000 Total energy: -580.600334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.600334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.184643 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.172 local terms energy: -152.272444 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -568.511992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.770495 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.213 local terms energy: -146.147908 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -557.568439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.568439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.958864 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.125 local terms energy: -138.263427 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -566.978080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.978080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.507302 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.241 local terms energy: -145.918403 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -47.483 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: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -555.092470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.092470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.358689 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.291 local terms energy: -150.283568 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -481.472578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.472578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.367479 (E_RNA) where: Base-Base interactions energy: -362.264 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.862 local terms energy: -122.241751 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -607.425151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.425151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.504558 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.003 local terms energy: -170.589157 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -612.638218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.638218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.850010 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.000 local terms energy: -171.566424 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -593.739287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.739287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.813411 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -167.740 Base-Backbone interact. energy: -0.042 local terms energy: -159.422803 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -590.727888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.119360 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -173.007 Base-Backbone interact. energy: -0.002 local terms energy: -160.554279 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -51.476 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -576.559588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.559588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.664838 (E_RNA) where: Base-Base interactions energy: -418.893 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.015 local terms energy: -157.756995 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.819 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: 365 Temperature: 1.150000 Total energy: -579.261732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.261732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.785276 (E_RNA) where: Base-Base interactions energy: -420.386 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.041 local terms energy: -159.357897 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.419 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: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -567.992210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890159 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.002 local terms energy: -152.998790 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -580.581337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.581337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.782125 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.001 local terms energy: -155.746444 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.263 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: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -562.084208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.084208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.364291 (E_RNA) where: Base-Base interactions energy: -414.700 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.213 local terms energy: -147.451813 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -490.290186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.290186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.681158 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -143.417 Base-Backbone interact. energy: 1.216 local terms energy: -126.426604 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 4.391 (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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -612.953801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.953801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.282654 (E_RNA) where: Base-Base interactions energy: -448.979 where: short stacking energy: -174.017 Base-Backbone interact. energy: -0.001 local terms energy: -164.302524 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -606.266889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.266889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.609274 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.001 local terms energy: -166.159530 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -600.012039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.535062 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -168.665 Base-Backbone interact. energy: -0.279 local terms energy: -166.698323 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -592.446086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.446086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545297 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -164.596 Base-Backbone interact. energy: -0.001 local terms energy: -161.714909 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -570.571308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.571308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.284481 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.151 local terms energy: -151.835859 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -576.221923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.221923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.334584 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.032 local terms energy: -150.465552 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -48.057 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -589.231061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.231061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362828 (E_RNA) where: Base-Base interactions energy: -433.837 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.001 local terms energy: -155.524883 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -50.717 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: 366 Temperature: 1.250000 Total energy: -560.737457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.737457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890823 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.001 local terms energy: -143.003719 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -554.382248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.382248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.530233 (E_RNA) where: Base-Base interactions energy: -409.403 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.224 local terms energy: -144.903593 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -48.831 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: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -481.880055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.880055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.828229 (E_RNA) where: Base-Base interactions energy: -361.496 where: short stacking energy: -131.210 Base-Backbone interact. energy: -1.100 local terms energy: -122.232583 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -613.311224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.311224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.450264 (E_RNA) where: Base-Base interactions energy: -447.067 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.122 local terms energy: -166.322602 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.139 (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: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -607.309544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.309544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.532877 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.000 local terms energy: -162.781908 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -601.137107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.137107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.392910 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.003 local terms energy: -169.313851 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -588.538109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734088 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.002 local terms energy: -168.228437 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -572.903695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159024 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.008 local terms energy: -139.572345 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -580.737799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.364903 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.241 local terms energy: -160.243714 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -578.656790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.656790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.180883 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.012 local terms energy: -150.013445 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -48.737 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: 367 Temperature: 1.250000 Total energy: -567.520698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.520698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.146016 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.006 local terms energy: -141.861322 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -49.122 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -559.655192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.655192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974850 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.000 local terms energy: -158.538718 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.826 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -502.563364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.563364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.415861 (E_RNA) where: Base-Base interactions energy: -371.114 where: short stacking energy: -137.460 Base-Backbone interact. energy: 1.968 local terms energy: -134.269576 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -608.373742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.373742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.506064 (E_RNA) where: Base-Base interactions energy: -442.250 where: short stacking energy: -173.284 Base-Backbone interact. energy: -0.062 local terms energy: -166.272983 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -595.154251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.154251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.286424 (E_RNA) where: Base-Base interactions energy: -437.529 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.022 local terms energy: -157.735841 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -47.982 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -583.266789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.511631 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.292 local terms energy: -155.567505 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -592.668405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.668405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.898467 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.013 local terms energy: -162.112649 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -50.281 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -576.660187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.660187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.985651 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -173.471 Base-Backbone interact. energy: -0.295 local terms energy: -141.302210 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -47.441 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: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -576.435537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.435537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693561 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.001 local terms energy: -149.836255 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -567.312934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.312934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621723 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.014 local terms energy: -145.482486 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -567.147958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.147958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.654484 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -159.245 Base-Backbone interact. energy: -0.590 local terms energy: -152.635535 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -508.783586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.783586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.789453 (E_RNA) where: Base-Base interactions energy: -369.945 where: short stacking energy: -132.573 Base-Backbone interact. energy: -1.052 local terms energy: -138.792148 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -542.769630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657967 (E_RNA) where: Base-Base interactions energy: -400.619 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.002 local terms energy: -143.404485 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -608.279548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459199 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -167.589 Base-Backbone interact. energy: 0.290 local terms energy: -171.840325 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -593.317394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.317394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663671 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.004 local terms energy: -158.330600 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -602.726043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.726043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.935033 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.044 local terms energy: -160.410420 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.512 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: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -582.711558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.711558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.904051 (E_RNA) where: Base-Base interactions energy: -437.198 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.000 local terms energy: -145.705622 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -47.054 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -595.225341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.225341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433453 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.000 local terms energy: -162.925451 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -580.258615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.258615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758146 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.000 local terms energy: -158.412491 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.423 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: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -565.912190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392046 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.128 local terms energy: -149.141870 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -516.991416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.991416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.461912 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -147.420 Base-Backbone interact. energy: 0.359 local terms energy: -129.436493 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -559.703934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.703934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047330 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.596 local terms energy: -153.072495 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -49.503 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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -546.197350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.197350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890548 (E_RNA) where: Base-Base interactions energy: -404.329 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.013 local terms energy: -142.547916 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -613.960912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.960912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.208313 (E_RNA) where: Base-Base interactions energy: -448.619 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.001 local terms energy: -167.022586 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -609.482978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.482978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.796082 (E_RNA) where: Base-Base interactions energy: -440.846 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.001 local terms energy: -169.041547 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -591.752833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.752833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.968306 (E_RNA) where: Base-Base interactions energy: -444.244 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.000 local terms energy: -147.723872 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -582.316853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.316853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.580199 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.005 local terms energy: -151.411701 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -49.962 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: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -576.404862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.404862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.521393 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -163.226 Base-Backbone interact. energy: 0.547 local terms energy: -152.743739 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -576.404483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.404483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951833 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.123 local terms energy: -153.103986 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -527.986348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.986348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.235485 (E_RNA) where: Base-Base interactions energy: -400.148 where: short stacking energy: -153.033 Base-Backbone interact. energy: 6.022 local terms energy: -134.109797 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -560.400558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.400558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.813181 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.002 local terms energy: -144.460125 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -575.972798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.972798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661219 (E_RNA) where: Base-Base interactions energy: -416.803 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.003 local terms energy: -159.855320 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -50.260 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: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -550.219929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.219929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.539187 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -159.533 Base-Backbone interact. energy: -0.001 local terms energy: -140.624589 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -604.433811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.433811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.540935 (E_RNA) where: Base-Base interactions energy: -446.451 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.053 local terms energy: -158.036965 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -599.361621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.361621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.513860 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -169.358 Base-Backbone interact. energy: -0.001 local terms energy: -166.086073 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -47.746 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -588.932942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.177119 (E_RNA) where: Base-Base interactions energy: -434.151 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.122 local terms energy: -155.313699 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -597.699939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.699939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.857426 (E_RNA) where: Base-Base interactions energy: -432.116 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.122 local terms energy: -165.619045 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.364 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: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -577.512496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.512496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.955537 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.000 local terms energy: -150.474914 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -578.227292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553902 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.001 local terms energy: -152.933243 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -518.051361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.070461 (E_RNA) where: Base-Base interactions energy: -381.948 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.664 local terms energy: -136.458408 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -564.273596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.273596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.642983 (E_RNA) where: Base-Base interactions energy: -422.649 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.218 local terms energy: -141.775719 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -556.272578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.272578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549404 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.002 local terms energy: -139.661262 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -535.755512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.755512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.779060 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -148.478 Base-Backbone interact. energy: -0.005 local terms energy: -138.673658 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -610.798636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.798636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.840990 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -169.939 Base-Backbone interact. energy: -0.003 local terms energy: -170.385707 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -52.672 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -606.613045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.613045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765276 (E_RNA) where: Base-Base interactions energy: -442.238 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.001 local terms energy: -164.526852 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -52.660 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -608.792184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.087766 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -173.799 Base-Backbone interact. energy: -0.000 local terms energy: -164.269061 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -589.194748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.333070 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.211 local terms energy: -164.033900 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -582.673998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.673998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.001581 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.000 local terms energy: -149.664775 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -573.530989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.530989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.375280 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.004 local terms energy: -147.677926 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -46.975 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: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -574.967244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.967244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225876 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.001 local terms energy: -142.720460 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -494.272071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.272071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.176640 (E_RNA) where: Base-Base interactions energy: -368.384 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.394 local terms energy: -128.398396 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 2.905 (S_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: 372 Temperature: 1.300000 Total energy: -549.670992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.670992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.928234 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.003 local terms energy: -140.099724 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -558.920584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.920584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285954 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.002 local terms energy: -143.647395 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -49.409 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: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -611.541583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.541583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894848 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.001 local terms energy: -170.194050 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -34.702 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -605.630837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.630837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.712306 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.001 local terms energy: -162.227126 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -48.253 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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -602.842524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.842524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.135505 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.041 local terms energy: -164.046349 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -601.853701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.853701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469986 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.042 local terms energy: -168.728589 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -51.779 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -587.427037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.427037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.877738 (E_RNA) where: Base-Base interactions energy: -432.498 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.002 local terms energy: -155.377886 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -51.903 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: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -579.651910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.651910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.776886 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.002 local terms energy: -149.747964 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -576.180214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537635 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.001 local terms energy: -149.933157 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -49.729 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -557.294162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.294162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.729944 (E_RNA) where: Base-Base interactions energy: -415.794 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.083 local terms energy: -143.041045 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -501.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.695845 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -136.481 Base-Backbone interact. energy: -0.367 local terms energy: -121.476933 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -542.684077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.684077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.924294 (E_RNA) where: Base-Base interactions energy: -402.961 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.002 local terms energy: -139.960796 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -611.017211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.306114 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.001 local terms energy: -171.481323 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -604.054584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.205626 (E_RNA) where: Base-Base interactions energy: -448.418 where: short stacking energy: -174.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.281345 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -596.513124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.513124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262479 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -172.329 Base-Backbone interact. energy: -0.004 local terms energy: -162.779334 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -50.912 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -593.883704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.883704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252567 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.158 local terms energy: -162.201283 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -588.425088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.425088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.463504 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.003 local terms energy: -155.015757 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -49.100 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: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -569.447222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.447222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.917588 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.002 local terms energy: -149.424326 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -558.752319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.752319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.599935 (E_RNA) where: Base-Base interactions energy: -418.574 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.002 local terms energy: -143.392504 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -570.271179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817171 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.003 local terms energy: -150.331185 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.689 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -539.395377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.395377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.547030 (E_RNA) where: Base-Base interactions energy: -418.298 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.002 local terms energy: -121.247499 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -490.118702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.118702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.693830 (E_RNA) where: Base-Base interactions energy: -355.514 where: short stacking energy: -130.064 Base-Backbone interact. energy: 0.004 local terms energy: -136.184016 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -606.184336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.184336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.443089 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.001 local terms energy: -169.127602 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -51.659 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -602.652256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.652256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.022433 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -171.356 Base-Backbone interact. energy: -0.331 local terms energy: -161.786785 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -50.396 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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -593.317240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.317240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537917 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.148 local terms energy: -150.763509 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -595.427380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.427380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.724889 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.001 local terms energy: -162.247966 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.294 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: 375 Temperature: 1.100000 Total energy: -596.516171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.516171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814768 (E_RNA) where: Base-Base interactions energy: -428.372 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -168.441577 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -570.368908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.368908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.872254 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.242 local terms energy: -146.266481 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -569.161164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.244556 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.001 local terms energy: -142.472245 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -46.651 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -562.119489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.119489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411461 (E_RNA) where: Base-Base interactions energy: -421.881 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.234 local terms energy: -140.296137 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -532.617563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.617563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.005919 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -139.619 Base-Backbone interact. energy: -0.001 local terms energy: -143.268681 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -43.930 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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -477.746865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.746865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.993631 (E_RNA) where: Base-Base interactions energy: -355.526 where: short stacking energy: -128.995 Base-Backbone interact. energy: -0.588 local terms energy: -126.879593 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -610.083747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.083747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.263084 (E_RNA) where: Base-Base interactions energy: -438.005 where: short stacking energy: -169.501 Base-Backbone interact. energy: -0.176 local terms energy: -172.082190 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -605.453495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.453495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.731602 (E_RNA) where: Base-Base interactions energy: -441.178 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.041 local terms energy: -164.512470 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -602.818767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.818767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.946721 (E_RNA) where: Base-Base interactions energy: -442.973 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.005 local terms energy: -159.968701 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -49.669 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: 376 Temperature: 1.050000 Total energy: -595.760938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.760938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.975842 (E_RNA) where: Base-Base interactions energy: -437.205 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.003 local terms energy: -158.772328 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -590.062617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.062617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.222556 (E_RNA) where: Base-Base interactions energy: -432.076 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.238 local terms energy: -157.908246 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -571.288690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.288690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.366393 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.332 local terms energy: -144.881010 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -565.908802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088219 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.213 local terms energy: -139.338748 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -555.222210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.559812 (E_RNA) where: Base-Base interactions energy: -407.522 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.001 local terms energy: -148.037270 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -46.152 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -538.102786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.102786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.576123 (E_RNA) where: Base-Base interactions energy: -398.746 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.001 local terms energy: -139.829667 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -493.783829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.783829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.826708 (E_RNA) where: Base-Base interactions energy: -369.715 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.152 local terms energy: -128.959305 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -36.293 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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.975486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.975486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.339308 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -176.053 Base-Backbone interact. energy: -0.003 local terms energy: -167.923986 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -52.311 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: 377 Temperature: 0.950000 Total energy: -599.998794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.998794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029683 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.021 local terms energy: -160.090282 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -600.996030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.996030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433171 (E_RNA) where: Base-Base interactions energy: -432.732 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.025 local terms energy: -168.675650 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -592.395038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607627 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.613 local terms energy: -165.122325 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.430 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: 377 Temperature: 1.100000 Total energy: -588.908430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187824 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.003 local terms energy: -162.788917 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -579.379547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.379547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964884 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -169.926 Base-Backbone interact. energy: -0.005 local terms energy: -150.123549 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.473 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: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -562.591505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.561409 (E_RNA) where: Base-Base interactions energy: -408.542 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.608 local terms energy: -154.411024 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -556.496266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.496266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.675863 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.006 local terms energy: -144.893941 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -43.907 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -561.813977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.813977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.064716 (E_RNA) where: Base-Base interactions energy: -422.256 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.002 local terms energy: -139.807053 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -509.753162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.753162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.438659 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -144.794 Base-Backbone interact. energy: -1.559 local terms energy: -123.757914 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -37.271 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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -613.825957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.825957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.029217 (E_RNA) where: Base-Base interactions energy: -447.243 where: short stacking energy: -176.776 Base-Backbone interact. energy: -0.198 local terms energy: -166.660025 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -603.559125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.559125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.737859 (E_RNA) where: Base-Base interactions energy: -439.374 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.001 local terms energy: -164.373275 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.179 (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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -596.423744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.645593 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.001 local terms energy: -162.066298 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -51.349 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: 378 Temperature: 1.050000 Total energy: -600.905513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.905513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.997028 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.122 local terms energy: -164.976399 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.493 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: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -587.721410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.047623 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.001 local terms energy: -157.607846 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -51.654 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: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -577.018798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.018798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241140 (E_RNA) where: Base-Base interactions energy: -430.980 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.000 local terms energy: -146.260706 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -48.173 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: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -560.712319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.712319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.970484 (E_RNA) where: Base-Base interactions energy: -417.961 where: short stacking energy: -160.404 Base-Backbone interact. energy: -0.001 local terms energy: -143.008207 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -47.355 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: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -555.589657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.589657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149434 (E_RNA) where: Base-Base interactions energy: -414.247 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.166 local terms energy: -142.368322 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -551.487726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096596 (E_RNA) where: Base-Base interactions energy: -411.675 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.594 local terms energy: -139.827783 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -48.230 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -505.320433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.320433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.872596 (E_RNA) where: Base-Base interactions energy: -376.655 where: short stacking energy: -137.212 Base-Backbone interact. energy: 2.673 local terms energy: -131.889816 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -39.195 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -602.797741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.797741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.919220 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.003 local terms energy: -162.398105 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -603.019742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.440609 (E_RNA) where: Base-Base interactions energy: -437.305 where: short stacking energy: -166.769 Base-Backbone interact. energy: -0.285 local terms energy: -165.849919 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.251 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -601.198194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.198194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.464202 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.002 local terms energy: -166.811724 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -595.959097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.959097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534424 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.001 local terms energy: -160.818030 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -46.927 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: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -591.913601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.913601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.037953 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.578 local terms energy: -161.175357 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -578.463419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.463419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.749813 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.239 local terms energy: -153.409874 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -546.340367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814370 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.042 local terms energy: -144.410135 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -554.742282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.951554 (E_RNA) where: Base-Base interactions energy: -404.690 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.002 local terms energy: -150.259057 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -47.597 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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -537.581388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.581388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.876280 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.006 local terms energy: -133.959160 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -480.381065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.381065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.585301 (E_RNA) where: Base-Base interactions energy: -360.962 where: short stacking energy: -135.942 Base-Backbone interact. energy: -1.092 local terms energy: -120.531367 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.972181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.128727 (E_RNA) where: Base-Base interactions energy: -441.162 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.575 local terms energy: -164.391506 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -607.403906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.403906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.605712 (E_RNA) where: Base-Base interactions energy: -443.619 where: short stacking energy: -170.784 Base-Backbone interact. energy: 1.031 local terms energy: -165.018077 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -595.514604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.514604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.768216 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.001 local terms energy: -169.173867 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -582.128311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.128311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.777020 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.165 local terms energy: -154.974454 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -584.728013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.728013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772072 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.001 local terms energy: -157.779661 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -571.402377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.402377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537104 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.262 local terms energy: -148.477822 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -572.968637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.968637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210701 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.000 local terms energy: -155.432819 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -553.240210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.240210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.723119 (E_RNA) where: Base-Base interactions energy: -406.096 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.655 local terms energy: -146.972100 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -46.456 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: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -548.112458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.112458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.556708 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.236 local terms energy: -136.130850 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -488.387881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.387881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.854010 (E_RNA) where: Base-Base interactions energy: -368.094 where: short stacking energy: -134.091 Base-Backbone interact. energy: -0.269 local terms energy: -120.491167 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -38.107 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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -610.374650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.374650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.597727 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.001 local terms energy: -169.941979 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -51.406 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: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -608.467301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.467301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.599785 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.004 local terms energy: -172.086502 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.279 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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -584.574601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.900497 (E_RNA) where: Base-Base interactions energy: -428.893 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.010 local terms energy: -155.997368 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -593.440401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.440401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.969889 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.001 local terms energy: -162.108971 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -571.769998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.769998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928085 (E_RNA) where: Base-Base interactions energy: -414.751 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.010 local terms energy: -157.855660 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -579.258578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.258578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.544338 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.001 local terms energy: -150.183965 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.193 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -571.409767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695341 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.013 local terms energy: -140.934488 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -554.430406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.430406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.655216 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.036 local terms energy: -149.998932 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -550.210386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.210386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.661417 (E_RNA) where: Base-Base interactions energy: -404.647 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.587 local terms energy: -145.427875 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -507.975945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.975945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.452204 (E_RNA) where: Base-Base interactions energy: -386.303 where: short stacking energy: -143.550 Base-Backbone interact. energy: 0.072 local terms energy: -122.220457 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -37.310 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: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -613.275901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.275901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.424904 (E_RNA) where: Base-Base interactions energy: -445.931 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.001 local terms energy: -167.493648 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -52.029 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: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -615.783924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.783924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.975705 (E_RNA) where: Base-Base interactions energy: -447.406 where: short stacking energy: -172.539 Base-Backbone interact. energy: -0.000 local terms energy: -168.569076 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -49.828 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: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -591.529452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579212 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.002 local terms energy: -151.812463 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.061 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: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -580.725081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.725081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929454 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.290 local terms energy: -151.356018 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -573.642445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.642445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.883351 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.005 local terms energy: -149.891934 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -49.516 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: 382 Temperature: 1.150000 Total energy: -572.672047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.672047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.974575 (E_RNA) where: Base-Base interactions energy: -412.166 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.001 local terms energy: -160.808163 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -578.546014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.546014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655765 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.004 local terms energy: -161.651132 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -548.416821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.416821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.078894 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.066 local terms energy: -141.733795 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -538.662418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.662418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.511788 (E_RNA) where: Base-Base interactions energy: -411.080 where: short stacking energy: -157.769 Base-Backbone interact. energy: -0.029 local terms energy: -128.403343 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -47.317 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -497.092972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.092972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.731108 (E_RNA) where: Base-Base interactions energy: -372.255 where: short stacking energy: -132.876 Base-Backbone interact. energy: 0.746 local terms energy: -126.222461 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -38.255 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -613.472590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.472590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.620925 (E_RNA) where: Base-Base interactions energy: -444.929 where: short stacking energy: -174.051 Base-Backbone interact. energy: -0.005 local terms energy: -168.687519 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -606.661360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.661360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.961111 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -170.642 Base-Backbone interact. energy: -0.002 local terms energy: -167.593418 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -52.216 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: 383 Temperature: 1.000000 Total energy: -590.167916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.167916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.245330 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.002 local terms energy: -149.468921 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -585.889167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.889167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085042 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.002 local terms energy: -153.690360 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -47.414 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -569.243407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552753 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.002 local terms energy: -146.365656 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -47.772 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: 383 Temperature: 1.150000 Total energy: -575.586966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.250823 (E_RNA) where: Base-Base interactions energy: -426.757 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.003 local terms energy: -151.538978 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -568.794736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.794736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.225781 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.001 local terms energy: -149.205430 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -559.956079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242530 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.240 local terms energy: -146.516936 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -549.264502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.444627 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.004 local terms energy: -138.635556 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -505.992987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.992987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.026363 (E_RNA) where: Base-Base interactions energy: -385.133 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.413 local terms energy: -121.481125 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -609.324338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.324338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.823608 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -173.363 Base-Backbone interact. energy: -0.001 local terms energy: -167.861032 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -48.740 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: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -606.712389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.712389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.870464 (E_RNA) where: Base-Base interactions energy: -438.983 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.013 local terms energy: -167.873693 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -591.485373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.485373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.803614 (E_RNA) where: Base-Base interactions energy: -434.556 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.002 local terms energy: -157.290398 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -584.151814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.151814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.952278 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.008 local terms energy: -163.366249 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -583.498873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.498873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.694045 (E_RNA) where: Base-Base interactions energy: -435.289 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.002 local terms energy: -150.055337 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -570.568758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.917403 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.001 local terms energy: -149.932273 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -46.414 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: 384 Temperature: 1.200000 Total energy: -560.748468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.748468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847842 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.001 local terms energy: -135.487316 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -570.880966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.880966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239377 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.284 local terms energy: -150.348467 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -549.028926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.028926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.678636 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.347 local terms energy: -147.258955 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -48.522 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -500.089170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.089170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.994339 (E_RNA) where: Base-Base interactions energy: -378.672 where: short stacking energy: -137.358 Base-Backbone interact. energy: 1.489 local terms energy: -123.810969 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -610.995973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.995973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.118074 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.041 local terms energy: -172.705996 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -605.056937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.056937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.227456 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.001 local terms energy: -165.796167 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -586.201151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.201151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416117 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.009 local terms energy: -156.389903 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -597.066644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.066644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.222052 (E_RNA) where: Base-Base interactions energy: -437.156 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.002 local terms energy: -160.064252 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -581.864354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.864354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429716 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.000 local terms energy: -147.460824 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -568.254987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.254987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706050 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.212 local terms energy: -147.877163 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -559.549567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.549567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076431 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.036 local terms energy: -141.312717 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -48.616 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: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -557.547474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.547474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.096518 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.089 local terms energy: -145.248885 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -554.794263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948338 (E_RNA) where: Base-Base interactions energy: -410.360 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.002 local terms energy: -145.633975 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -515.864556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.864556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.422188 (E_RNA) where: Base-Base interactions energy: -391.660 where: short stacking energy: -148.657 Base-Backbone interact. energy: 4.714 local terms energy: -129.475542 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -37.948 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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -606.781297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.781297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.985909 (E_RNA) where: Base-Base interactions energy: -442.320 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.000 local terms energy: -164.727810 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -613.785325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.785325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.898393 (E_RNA) where: Base-Base interactions energy: -454.267 where: short stacking energy: -179.458 Base-Backbone interact. energy: -0.000 local terms energy: -159.630951 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -52.883 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -602.882233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.882233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.011340 (E_RNA) where: Base-Base interactions energy: -443.618 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.002 local terms energy: -159.391031 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -587.379274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.379274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690307 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -175.788 Base-Backbone interact. energy: -0.404 local terms energy: -150.201622 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -577.126925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.126925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.382401 (E_RNA) where: Base-Base interactions energy: -422.711 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.016 local terms energy: -154.654680 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -572.239481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.239481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.713173 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.003 local terms energy: -152.475651 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -559.413025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.413025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.884074 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.023 local terms energy: -149.623932 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -46.726 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -556.947131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.947131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.926190 (E_RNA) where: Base-Base interactions energy: -405.924 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.428 local terms energy: -152.812491 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -567.210469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.624525 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.001 local terms energy: -145.130791 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -50.358 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: 386 Temperature: 1.350000 Total energy: -497.352393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.352393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.170603 (E_RNA) where: Base-Base interactions energy: -364.344 where: short stacking energy: -137.185 Base-Backbone interact. energy: -0.113 local terms energy: -133.713385 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -609.381173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.381173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.703507 (E_RNA) where: Base-Base interactions energy: -452.474 where: short stacking energy: -177.704 Base-Backbone interact. energy: -0.001 local terms energy: -157.228852 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -603.692788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.692788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876703 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.000 local terms energy: -169.875369 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -49.775 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: 387 Temperature: 1.000000 Total energy: -596.654067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.654067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117102 (E_RNA) where: Base-Base interactions energy: -439.372 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.003 local terms energy: -157.741816 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -590.868283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.868283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.033773 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.001 local terms energy: -157.800895 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -583.765832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.765832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152161 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.001 local terms energy: -160.357145 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -569.620313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826587 (E_RNA) where: Base-Base interactions energy: -421.290 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.003 local terms energy: -150.248453 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -564.551536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760992 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.014 local terms energy: -143.240109 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -49.728 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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -575.184092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.184092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276682 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -163.672 Base-Backbone interact. energy: -0.003 local terms energy: -152.687473 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -555.975486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.200948 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.001 local terms energy: -145.031444 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -511.111691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.111691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577995 (E_RNA) where: Base-Base interactions energy: -386.513 where: short stacking energy: -149.078 Base-Backbone interact. energy: 1.468 local terms energy: -127.532966 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -11.169 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -606.440139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.856835 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -174.250 Base-Backbone interact. energy: -0.003 local terms energy: -165.522605 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.673 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -602.435038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.435038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.569236 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.000 local terms energy: -157.015746 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -601.932814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.932814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372871 (E_RNA) where: Base-Base interactions energy: -440.605 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.164 local terms energy: -161.603743 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -582.549017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.549017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.743004 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.005 local terms energy: -152.613641 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -575.737622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057643 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.001 local terms energy: -153.363909 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -574.419445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.419445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.985799 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.001 local terms energy: -156.818903 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -567.765870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.151919 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.001 local terms energy: -147.349277 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -568.464610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.464610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.677454 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.002 local terms energy: -150.221381 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -548.976364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.976364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.355328 (E_RNA) where: Base-Base interactions energy: -404.056 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.006 local terms energy: -146.294070 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -524.856017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.856017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.793620 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -150.866 Base-Backbone interact. energy: 1.828 local terms energy: -139.627861 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -612.151970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.151970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.283683 (E_RNA) where: Base-Base interactions energy: -447.358 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.001 local terms energy: -165.072874 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -602.456646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.456646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.852157 (E_RNA) where: Base-Base interactions energy: -442.669 where: short stacking energy: -173.245 Base-Backbone interact. energy: -0.289 local terms energy: -159.893964 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -591.290150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.580926 (E_RNA) where: Base-Base interactions energy: -432.029 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.001 local terms energy: -159.551097 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -586.944501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.944501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.375548 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.001 local terms energy: -156.243856 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.562 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -577.079730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.079730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.313060 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.000 local terms energy: -158.107178 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -582.855616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.855616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.872475 (E_RNA) where: Base-Base interactions energy: -430.352 where: short stacking energy: -166.582 Base-Backbone interact. energy: 0.235 local terms energy: -152.755275 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -47.337 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -578.391479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.391479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.535965 (E_RNA) where: Base-Base interactions energy: -427.342 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -151.193105 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.140 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: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -564.823497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016380 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.128 local terms energy: -146.013998 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -48.066 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: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -554.499046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.499046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.899466 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.011 local terms energy: -147.418101 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -496.433305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.433305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.081623 (E_RNA) where: Base-Base interactions energy: -365.087 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.031 local terms energy: -132.963164 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -613.797341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.797341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.142580 (E_RNA) where: Base-Base interactions energy: -446.082 where: short stacking energy: -174.183 Base-Backbone interact. energy: -0.001 local terms energy: -168.531508 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -598.444446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.444446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563226 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.002 local terms energy: -158.346398 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -48.020 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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -591.776615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.776615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914441 (E_RNA) where: Base-Base interactions energy: -432.643 where: short stacking energy: -168.106 Base-Backbone interact. energy: -0.000 local terms energy: -159.271458 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -595.108087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290328 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -171.056 Base-Backbone interact. energy: -0.002 local terms energy: -154.932710 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -568.200226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.200226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.677457 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -158.889 Base-Backbone interact. energy: -0.239 local terms energy: -150.772862 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -47.059 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: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -579.310892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.310892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.508259 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.013 local terms energy: -146.406926 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -50.381 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: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -568.122390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.122390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.845071 (E_RNA) where: Base-Base interactions energy: -427.813 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.044 local terms energy: -143.880889 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.893 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -567.136408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.805919 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.001 local terms energy: -166.264294 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -496.043155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.043155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.491197 (E_RNA) where: Base-Base interactions energy: -368.332 where: short stacking energy: -135.219 Base-Backbone interact. energy: 1.764 local terms energy: -129.923008 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -37.999 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -542.633460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.633460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.019022 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.001 local terms energy: -135.366220 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -46.318 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: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -605.883445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.883445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.131406 (E_RNA) where: Base-Base interactions energy: -440.599 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.049 local terms energy: -165.679654 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -601.549390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.549390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702130 (E_RNA) where: Base-Base interactions energy: -438.680 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.000 local terms energy: -163.022208 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -50.622 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -595.513288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.513288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.722265 (E_RNA) where: Base-Base interactions energy: -433.839 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.282 local terms energy: -161.601500 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.052 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: 391 Temperature: 1.050000 Total energy: -578.330053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.480028 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.001 local terms energy: -143.007551 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -582.999911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.999911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.372122 (E_RNA) where: Base-Base interactions energy: -434.386 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.575 local terms energy: -148.410782 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -579.613563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.613563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152302 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -161.787 Base-Backbone interact. energy: -0.001 local terms energy: -160.132406 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -48.581 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: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -575.233358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298313 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -158.999 Base-Backbone interact. energy: -0.016 local terms energy: -153.923701 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -564.566855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.566855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.036290 (E_RNA) where: Base-Base interactions energy: -416.808 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.000 local terms energy: -148.227732 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -507.875025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.875025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.746575 (E_RNA) where: Base-Base interactions energy: -386.603 where: short stacking energy: -145.347 Base-Backbone interact. energy: 2.620 local terms energy: -124.763472 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -39.087 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: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -558.318918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.318918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.813759 (E_RNA) where: Base-Base interactions energy: -422.007 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.003 local terms energy: -136.803834 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -607.127057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.127057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.492882 (E_RNA) where: Base-Base interactions energy: -451.585 where: short stacking energy: -172.724 Base-Backbone interact. energy: -0.001 local terms energy: -155.906290 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -605.522223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.522223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.523811 (E_RNA) where: Base-Base interactions energy: -445.073 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.024 local terms energy: -160.427238 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -586.010334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.010334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.489322 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.001 local terms energy: -159.597914 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -587.084607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.084607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266559 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.002 local terms energy: -161.551658 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -586.330361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.330361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.805033 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.084 local terms energy: -158.055193 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -580.228873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.228873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.330953 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.001 local terms energy: -155.906192 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -574.917885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225168 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.002 local terms energy: -152.533539 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -562.380896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.380896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636609 (E_RNA) where: Base-Base interactions energy: -420.510 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.130 local terms energy: -143.026238 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -546.731825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.731825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.255448 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.003 local terms energy: -125.374608 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -47.392 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -514.867550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.867550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.676764 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -145.376 Base-Backbone interact. energy: 0.581 local terms energy: -126.906101 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -40.006 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: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -607.551843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.551843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.616240 (E_RNA) where: Base-Base interactions energy: -443.164 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.003 local terms energy: -165.405950 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -603.298986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.831801 (E_RNA) where: Base-Base interactions energy: -439.841 where: short stacking energy: -174.428 Base-Backbone interact. energy: -0.066 local terms energy: -163.924523 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -594.407838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807204 (E_RNA) where: Base-Base interactions energy: -438.901 where: short stacking energy: -170.826 Base-Backbone interact. energy: -0.241 local terms energy: -156.405201 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -591.513367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.752586 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -173.999 Base-Backbone interact. energy: -0.002 local terms energy: -153.988276 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -578.775784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.775784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120978 (E_RNA) where: Base-Base interactions energy: -426.591 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.197 local terms energy: -152.332133 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -574.662302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.662302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.907144 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.344 local terms energy: -152.945857 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -572.616072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.616072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.881707 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.002 local terms energy: -149.389977 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -553.343581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.085000 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.000 local terms energy: -149.790753 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -553.102298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.102298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.510109 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -155.888 Base-Backbone interact. energy: 1.118 local terms energy: -149.711335 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -485.618900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.618900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.742226 (E_RNA) where: Base-Base interactions energy: -362.366 where: short stacking energy: -131.761 Base-Backbone interact. energy: -0.092 local terms energy: -126.284011 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -614.502604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.502604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.675979 (E_RNA) where: Base-Base interactions energy: -443.137 where: short stacking energy: -176.232 Base-Backbone interact. energy: -0.240 local terms energy: -171.299768 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -599.656251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.656251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.089264 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.004 local terms energy: -161.672316 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -595.847600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056331 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.001 local terms energy: -162.135968 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -48.098 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: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -585.175028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.175028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.639824 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.005 local terms energy: -152.599261 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -47.868 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: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -592.601891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.601891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.973292 (E_RNA) where: Base-Base interactions energy: -443.603 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.449 local terms energy: -148.921740 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.244 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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -566.175113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.175113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804599 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.448 local terms energy: -144.832548 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -568.678567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.045798 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -170.180 Base-Backbone interact. energy: -0.011 local terms energy: -147.574174 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -561.425418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.425418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.887897 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.012 local terms energy: -146.819432 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -556.811069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.811069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.937370 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -156.174 Base-Backbone interact. energy: 0.774 local terms energy: -143.358054 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -47.835 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -482.195862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.195862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.355087 (E_RNA) where: Base-Base interactions energy: -354.453 where: short stacking energy: -146.280 Base-Backbone interact. energy: 0.312 local terms energy: -132.213711 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -611.090013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.090013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.107152 (E_RNA) where: Base-Base interactions energy: -449.691 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.001 local terms energy: -161.414625 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -611.653620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.653620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.106483 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -175.751 Base-Backbone interact. energy: -0.000 local terms energy: -167.405274 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.732 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: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -588.963332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.963332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086439 (E_RNA) where: Base-Base interactions energy: -436.518 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.001 local terms energy: -152.673879 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -582.137535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374086 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.003 local terms energy: -157.133429 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -49.715 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -583.942109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.942109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168807 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.001 local terms energy: -156.231132 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -577.047654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177244 (E_RNA) where: Base-Base interactions energy: -424.694 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.027 local terms energy: -152.456392 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -565.923287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.923287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328052 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.030 local terms energy: -144.929090 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.175 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: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -557.193747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.193747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.476730 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.184 local terms energy: -139.869066 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -537.050431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.050431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324509 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -146.071 Base-Backbone interact. energy: -0.181 local terms energy: -137.207745 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -481.764324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.764324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.732559 (E_RNA) where: Base-Base interactions energy: -371.895 where: short stacking energy: -145.103 Base-Backbone interact. energy: 3.207 local terms energy: -116.045297 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 2.968 (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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -614.117490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.117490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.285287 (E_RNA) where: Base-Base interactions energy: -443.068 where: short stacking energy: -173.058 Base-Backbone interact. energy: -0.002 local terms energy: -171.215646 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.791 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: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -608.017632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.017632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.159805 (E_RNA) where: Base-Base interactions energy: -441.591 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.001 local terms energy: -166.568445 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -51.928 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: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -599.348854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.348854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.515112 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.001 local terms energy: -164.097373 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -586.863964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.863964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968128 (E_RNA) where: Base-Base interactions energy: -429.600 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.037 local terms energy: -157.331629 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.927 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: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -579.768461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.155709 (E_RNA) where: Base-Base interactions energy: -426.173 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.001 local terms energy: -154.191224 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -573.438893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743789 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -155.756 Base-Backbone interact. energy: 0.029 local terms energy: -160.120246 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -47.750 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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -560.465216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.465216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746095 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.004 local terms energy: -143.174156 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -558.458620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.458620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754782 (E_RNA) where: Base-Base interactions energy: -417.412 where: short stacking energy: -157.411 Base-Backbone interact. energy: -0.010 local terms energy: -141.332430 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -23.672 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -493.139617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.139617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.594277 (E_RNA) where: Base-Base interactions energy: -364.369 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.861 local terms energy: -129.364186 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -40.250 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: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -537.179921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.179921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.908033 (E_RNA) where: Base-Base interactions energy: -398.096 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.013 local terms energy: -139.799380 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -607.244125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.244125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.328980 (E_RNA) where: Base-Base interactions energy: -447.711 where: short stacking energy: -174.983 Base-Backbone interact. energy: -0.004 local terms energy: -159.614068 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.943 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: 397 Temperature: 0.950000 Total energy: -607.187113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.187113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.328347 (E_RNA) where: Base-Base interactions energy: -445.589 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.362 local terms energy: -161.377906 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -51.697 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: 397 Temperature: 1.000000 Total energy: -607.563621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.563621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.937784 (E_RNA) where: Base-Base interactions energy: -443.836 where: short stacking energy: -176.627 Base-Backbone interact. energy: -0.001 local terms energy: -164.101674 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -586.454314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.454314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.708306 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.005 local terms energy: -150.560171 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -48.825 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: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -582.247776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.247776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.326363 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.009 local terms energy: -152.530630 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -569.952705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.952705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184288 (E_RNA) where: Base-Base interactions energy: -423.848 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.005 local terms energy: -146.331282 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -560.006156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.006156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598665 (E_RNA) where: Base-Base interactions energy: -418.995 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.007 local terms energy: -141.596189 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -564.481371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.743547 (E_RNA) where: Base-Base interactions energy: -415.587 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.002 local terms energy: -149.154671 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -486.344198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.344198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.886215 (E_RNA) where: Base-Base interactions energy: -354.279 where: short stacking energy: -137.881 Base-Backbone interact. energy: 0.947 local terms energy: -138.553694 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 5.542 (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: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -535.886747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.886747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.389554 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -153.910 Base-Backbone interact. energy: -0.031 local terms energy: -139.650331 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -612.972834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.972834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.230632 (E_RNA) where: Base-Base interactions energy: -440.721 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.003 local terms energy: -172.507005 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.270 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: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -594.836377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112019 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.016 local terms energy: -154.409459 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.382 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: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -588.979176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.306103 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.175 local terms energy: -155.107244 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -602.025323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.025323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.191670 (E_RNA) where: Base-Base interactions energy: -438.023 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.001 local terms energy: -164.167298 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.983 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -584.968972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.968972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.345008 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.283 local terms energy: -145.311044 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -571.081470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351009 (E_RNA) where: Base-Base interactions energy: -423.686 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.301 local terms energy: -147.364045 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -49.145 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: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -559.495783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568420 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.001 local terms energy: -134.437698 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -47.778 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -555.103356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.103356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.305578 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -158.469 Base-Backbone interact. energy: -0.177 local terms energy: -136.277639 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -546.787650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.787650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.328890 (E_RNA) where: Base-Base interactions energy: -406.946 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.125 local terms energy: -140.618346 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -487.960785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.960785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.149158 (E_RNA) where: Base-Base interactions energy: -345.240 where: short stacking energy: -139.115 Base-Backbone interact. energy: -1.026 local terms energy: -147.883288 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 6.188 (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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -609.357405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.485066 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.001 local terms energy: -167.168369 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -50.766 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -593.853370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.340175 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -166.696 Base-Backbone interact. energy: 1.011 local terms energy: -165.140751 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.973 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: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -588.008041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.203151 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.002 local terms energy: -150.779736 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -594.512438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.512438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.765407 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.001 local terms energy: -157.424349 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -588.177996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.606374 (E_RNA) where: Base-Base interactions energy: -434.899 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.001 local terms energy: -153.707100 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.343 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: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -568.392689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013109 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.157 local terms energy: -147.351269 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.353 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: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -572.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.951552 (E_RNA) where: Base-Base interactions energy: -415.579 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.007 local terms energy: -157.365353 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -556.105567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.177489 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.006 local terms energy: -143.129725 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -546.205550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.459566 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.036 local terms energy: -141.224785 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -45.926 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: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -476.799510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.799510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.346645 (E_RNA) where: Base-Base interactions energy: -353.762 where: short stacking energy: -136.025 Base-Backbone interact. energy: 0.197 local terms energy: -127.781578 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 4.547 (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: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -610.539432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.539432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.050837 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -170.741 Base-Backbone interact. energy: -0.003 local terms energy: -170.762053 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -51.271 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: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -592.439712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.578126 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -165.985 Base-Backbone interact. energy: -0.198 local terms energy: -155.324084 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -595.790411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.912468 (E_RNA) where: Base-Base interactions energy: -433.406 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.005 local terms energy: -162.502383 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -52.135 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -577.348604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.414210 (E_RNA) where: Base-Base interactions energy: -430.908 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.283 local terms energy: -149.431316 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -587.114269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.345516 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.003 local terms energy: -154.545086 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -571.505268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.505268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229979 (E_RNA) where: Base-Base interactions energy: -415.726 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -156.503132 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -46.817 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -576.012573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.012573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358403 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.004 local terms energy: -149.512472 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.027 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: 400 Temperature: 1.250000 Total energy: -554.805130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.805130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.109438 (E_RNA) where: Base-Base interactions energy: -414.766 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.019 local terms energy: -141.898846 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.304 (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: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -554.140400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.363083 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.001 local terms energy: -133.937650 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -466.164848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.164848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.709439 (E_RNA) where: Base-Base interactions energy: -345.124 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.050 local terms energy: -123.535249 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -618.214799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.214799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.491046 (E_RNA) where: Base-Base interactions energy: -451.009 where: short stacking energy: -178.188 Base-Backbone interact. energy: -0.002 local terms energy: -167.480050 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -599.356413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702042 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.002 local terms energy: -160.517258 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -52.841 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -601.891489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.891489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.337116 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.006 local terms energy: -162.593523 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -594.832092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.832092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.284329 (E_RNA) where: Base-Base interactions energy: -432.137 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.004 local terms energy: -163.142887 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -577.156226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.156226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.357003 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.244 local terms energy: -143.446129 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -564.979037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.164425 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.050 local terms energy: -145.134712 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -575.377901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.377901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624540 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.021 local terms energy: -145.082756 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -562.493025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.493025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.762211 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.301 local terms energy: -146.112316 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -560.528263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.864596 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.031 local terms energy: -136.155965 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.666 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: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -476.597876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.597876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.258066 (E_RNA) where: Base-Base interactions energy: -361.867 where: short stacking energy: -134.614 Base-Backbone interact. energy: 0.286 local terms energy: -120.676696 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 5.660 (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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -614.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.510782 (E_RNA) where: Base-Base interactions energy: -444.606 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.002 local terms energy: -169.902275 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -605.649855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.649855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.764507 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.161 local terms energy: -168.232200 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.944 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: 402 Temperature: 1.000000 Total energy: -599.336583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.336583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.705230 (E_RNA) where: Base-Base interactions energy: -438.201 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.574 local terms energy: -160.930194 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -597.398033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.398033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.970463 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.004 local terms energy: -157.395317 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -47.106 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -578.829062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.829062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.125767 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.002 local terms energy: -154.555788 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -48.338 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: 402 Temperature: 1.150000 Total energy: -580.042229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.042229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.102370 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.002 local terms energy: -147.029898 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -48.295 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: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -571.284300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.694706 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.042 local terms energy: -152.477433 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -565.238810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.238810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.688610 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -163.635 Base-Backbone interact. energy: 0.423 local terms energy: -145.096434 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -46.883 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -559.889049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.889049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.492991 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.008 local terms energy: -157.291675 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -474.649196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.649196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.360790 (E_RNA) where: Base-Base interactions energy: -355.298 where: short stacking energy: -125.336 Base-Backbone interact. energy: -0.967 local terms energy: -122.096242 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -608.538327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.056437 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.001 local terms energy: -164.175074 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.254 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: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -607.173899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.173899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.390601 (E_RNA) where: Base-Base interactions energy: -449.114 where: short stacking energy: -176.099 Base-Backbone interact. energy: -0.002 local terms energy: -159.037858 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -596.850860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.979812 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.003 local terms energy: -160.389217 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -590.552329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057177 (E_RNA) where: Base-Base interactions energy: -424.617 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.575 local terms energy: -165.865504 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -575.749132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.037269 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.042 local terms energy: -155.615733 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -576.992173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.992173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.108736 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.005 local terms energy: -154.055070 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -48.922 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -562.383645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.536509 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.157 local terms energy: -136.473510 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -539.690930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.690930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.899381 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -156.166 Base-Backbone interact. energy: 1.016 local terms energy: -123.726931 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -47.727 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: 403 Temperature: 1.300000 Total energy: -557.166064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.166064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.515551 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -164.861 Base-Backbone interact. energy: 0.377 local terms energy: -133.254359 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -470.067404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.067404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.412676 (E_RNA) where: Base-Base interactions energy: -350.403 where: short stacking energy: -124.783 Base-Backbone interact. energy: -0.105 local terms energy: -122.904694 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -599.080343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309853 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.000 local terms energy: -157.050915 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -600.942679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.942679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.014702 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.000 local terms energy: -162.655683 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -603.430063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.463214 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.010 local terms energy: -159.694149 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.484 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: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -587.452263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.452263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700218 (E_RNA) where: Base-Base interactions energy: -431.067 where: short stacking energy: -170.390 Base-Backbone interact. energy: -0.005 local terms energy: -156.628290 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -51.196 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: 404 Temperature: 1.100000 Total energy: -583.455084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.455084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.734898 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.001 local terms energy: -156.642494 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -580.878760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.878760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.288815 (E_RNA) where: Base-Base interactions energy: -433.752 where: short stacking energy: -168.467 Base-Backbone interact. energy: -0.395 local terms energy: -147.142198 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -48.769 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -563.580960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.098100 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.158 local terms energy: -141.324630 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -536.546595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.546595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.909890 (E_RNA) where: Base-Base interactions energy: -401.288 where: short stacking energy: -150.230 Base-Backbone interact. energy: -0.035 local terms energy: -135.587504 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -43.612 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: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -556.453224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.453224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886181 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.004 local terms energy: -148.874406 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -476.694229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.694229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.094354 (E_RNA) where: Base-Base interactions energy: -351.710 where: short stacking energy: -132.770 Base-Backbone interact. energy: 2.852 local terms energy: -129.236158 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -606.794816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.794816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.931139 (E_RNA) where: Base-Base interactions energy: -442.425 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.013 local terms energy: -164.493728 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.968 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: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -605.391919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.391919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628259 (E_RNA) where: Base-Base interactions energy: -446.744 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.004 local terms energy: -158.879434 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.965 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: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -599.773894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.773894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.217953 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.009 local terms energy: -162.152746 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -583.663460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.663460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.812329 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.453 local terms energy: -156.107026 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -589.287955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.287955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444160 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.001 local terms energy: -159.636468 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -578.362066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.362066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.615757 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -168.137 Base-Backbone interact. energy: -0.001 local terms energy: -147.554979 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -560.458002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.458002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.143858 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.007 local terms energy: -137.700214 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -548.755290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.755290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133009 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -158.199 Base-Backbone interact. energy: 2.300 local terms energy: -142.270772 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -541.425200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.425200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.845040 (E_RNA) where: Base-Base interactions energy: -407.957 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.166 local terms energy: -133.722306 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -50.065 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: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -526.061603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.061603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.740715 (E_RNA) where: Base-Base interactions energy: -397.035 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.003 local terms energy: -129.702709 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -49.369 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: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -608.072293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.343714 (E_RNA) where: Base-Base interactions energy: -447.906 where: short stacking energy: -173.482 Base-Backbone interact. energy: -0.006 local terms energy: -160.432276 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.298 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: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -602.099865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.099865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.166746 (E_RNA) where: Base-Base interactions energy: -437.774 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.076 local terms energy: -164.316719 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.315 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -593.005098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.005098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266109 (E_RNA) where: Base-Base interactions energy: -433.997 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.001 local terms energy: -159.900276 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -591.269763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.269763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.642684 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.001 local terms energy: -159.625305 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -581.322079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731623 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.003 local terms energy: -150.241263 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -48.350 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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -577.789764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.789764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019122 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.576 local terms energy: -161.587739 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.117 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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -558.746056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853641 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -161.688 Base-Backbone interact. energy: -0.001 local terms energy: -138.111427 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.819 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: 406 Temperature: 1.250000 Total energy: -554.835937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.283309 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.005 local terms energy: -140.442362 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -542.360286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.360286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.897060 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.004 local terms energy: -136.772049 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -45.998 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: 406 Temperature: 1.350000 Total energy: -530.851362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.851362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.428297 (E_RNA) where: Base-Base interactions energy: -412.127 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.157 local terms energy: -119.144566 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -46.577 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: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -607.161648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.161648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.255862 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.000 local terms energy: -163.066990 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -51.739 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: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -592.895936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361820 (E_RNA) where: Base-Base interactions energy: -428.886 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.020 local terms energy: -165.562872 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -589.272477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.272477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.630322 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.311 local terms energy: -157.396588 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -594.045342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.045342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.510570 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.004 local terms energy: -165.666978 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.695 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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -581.011314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.011314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.250725 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.001 local terms energy: -144.571903 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -574.789914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.187887 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.000 local terms energy: -158.298656 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -47.889 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: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -560.086009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.086009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442094 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -161.202 Base-Backbone interact. energy: -0.015 local terms energy: -140.630734 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -45.608 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -552.644491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.049110 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.001 local terms energy: -143.135489 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -557.643561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.643561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.783739 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.011 local terms energy: -151.073867 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -539.337175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.337175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.565465 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.099 local terms energy: -115.023329 where: bonds (distance) C4'-P energy: -4.598 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -609.819453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.943963 (E_RNA) where: Base-Base interactions energy: -439.424 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.002 local terms energy: -170.705372 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -35.900 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -596.721643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.721643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936916 (E_RNA) where: Base-Base interactions energy: -444.083 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.003 local terms energy: -153.317650 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -600.063426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.063426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.168013 (E_RNA) where: Base-Base interactions energy: -443.096 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.044 local terms energy: -157.028521 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -586.418012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.418012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.698931 (E_RNA) where: Base-Base interactions energy: -438.458 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.004 local terms energy: -148.236523 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -48.312 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -591.338404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.338404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552201 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.000 local terms energy: -163.136252 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -579.905890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.905890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.246710 (E_RNA) where: Base-Base interactions energy: -420.862 where: short stacking energy: -163.865 Base-Backbone interact. energy: -0.006 local terms energy: -159.379231 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.127 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -577.551503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.551503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.134237 (E_RNA) where: Base-Base interactions energy: -415.373 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.001 local terms energy: -162.760521 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -50.025 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -551.522115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.935443 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.053 local terms energy: -138.266373 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -559.374702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.374702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.512321 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -159.541 Base-Backbone interact. energy: -0.000 local terms energy: -144.150377 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -545.938784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.938784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.653825 (E_RNA) where: Base-Base interactions energy: -403.849 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.010 local terms energy: -143.728204 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -601.055388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.055388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.288631 (E_RNA) where: Base-Base interactions energy: -442.488 where: short stacking energy: -172.813 Base-Backbone interact. energy: -0.001 local terms energy: -158.799913 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -615.051408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.051408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.182063 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -173.715 Base-Backbone interact. energy: -0.001 local terms energy: -169.608295 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -590.578119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950750 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.002 local terms energy: -154.114733 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -582.350858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.430382 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.042 local terms energy: -148.097301 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -586.625965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.625965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.784943 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.000 local terms energy: -158.557072 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -50.749 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: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -572.182778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.756941 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.002 local terms energy: -144.648699 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -568.533511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.819157 (E_RNA) where: Base-Base interactions energy: -413.678 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.043 local terms energy: -155.097980 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.316 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: 409 Temperature: 1.250000 Total energy: -561.575772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.575772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086637 (E_RNA) where: Base-Base interactions energy: -417.834 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.002 local terms energy: -144.249915 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -50.163 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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -542.138896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.138896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.493631 (E_RNA) where: Base-Base interactions energy: -411.221 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.004 local terms energy: -131.268605 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -47.302 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -543.064178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.064178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.672798 (E_RNA) where: Base-Base interactions energy: -413.034 where: short stacking energy: -155.230 Base-Backbone interact. energy: -0.008 local terms energy: -132.207626 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -610.247872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.247872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.448551 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -173.340 Base-Backbone interact. energy: -0.046 local terms energy: -165.181233 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.974 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: 410 Temperature: 0.950000 Total energy: -602.747012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.028559 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.165 local terms energy: -167.654454 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -583.591215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.591215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.965393 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.239 local terms energy: -153.591631 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -589.255083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.255083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541632 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.014 local terms energy: -157.075363 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -582.497166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.497166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.726954 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.001 local terms energy: -143.816608 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.693 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: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -583.337366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.537599 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.003 local terms energy: -153.234676 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -49.626 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: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -562.098873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.098873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526564 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.003 local terms energy: -143.530312 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -560.866437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.866437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.076863 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.004 local terms energy: -141.529236 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -50.119 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: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -552.889609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091318 (E_RNA) where: Base-Base interactions energy: -412.030 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.002 local terms energy: -142.291248 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -534.486136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.486136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.993015 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.163 local terms energy: -128.342439 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -42.938 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: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -615.730628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.730628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.948128 (E_RNA) where: Base-Base interactions energy: -447.842 where: short stacking energy: -173.163 Base-Backbone interact. energy: -0.001 local terms energy: -168.105243 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -600.447110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.447110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.557666 (E_RNA) where: Base-Base interactions energy: -436.280 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.001 local terms energy: -164.498293 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -596.062081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.062081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.206529 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.001 local terms energy: -165.639532 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -51.169 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: 411 Temperature: 1.050000 Total energy: -594.001686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.001686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.167409 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.011 local terms energy: -152.399490 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -50.160 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -592.049189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.049189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.233607 (E_RNA) where: Base-Base interactions energy: -436.535 where: short stacking energy: -169.539 Base-Backbone interact. energy: -0.002 local terms energy: -155.696030 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.069 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -570.868711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.084481 (E_RNA) where: Base-Base interactions energy: -426.744 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.004 local terms energy: -144.336817 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -45.731 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -558.501695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.970450 (E_RNA) where: Base-Base interactions energy: -418.190 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.012 local terms energy: -140.768165 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -46.414 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: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -565.912226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.076820 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -160.100 Base-Backbone interact. energy: 0.168 local terms energy: -152.578945 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -553.453890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.453890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.874144 (E_RNA) where: Base-Base interactions energy: -408.105 where: short stacking energy: -151.291 Base-Backbone interact. energy: 0.027 local terms energy: -145.796011 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.238 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -523.576945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.576945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.171143 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.008 local terms energy: -123.334298 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -10.569 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -608.775933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.775933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.184255 (E_RNA) where: Base-Base interactions energy: -443.678 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.002 local terms energy: -165.504055 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -52.154 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: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -602.368913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680131 (E_RNA) where: Base-Base interactions energy: -434.631 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.011 local terms energy: -168.037280 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -597.102746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.102746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.191100 (E_RNA) where: Base-Base interactions energy: -439.520 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.002 local terms energy: -157.668756 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -584.282505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.282505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.833103 (E_RNA) where: Base-Base interactions energy: -425.470 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.049 local terms energy: -159.313935 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -582.976022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.976022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254070 (E_RNA) where: Base-Base interactions energy: -440.785 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.001 local terms energy: -142.468649 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -574.732640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.732640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817786 (E_RNA) where: Base-Base interactions energy: -417.669 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.280 local terms energy: -156.869011 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.263 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -572.558019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.558019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.843454 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.004 local terms energy: -142.547881 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -554.896029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.896029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.352927 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.577 local terms energy: -139.469643 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -47.776 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: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -561.011633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.011633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.237369 (E_RNA) where: Base-Base interactions energy: -405.620 where: short stacking energy: -157.730 Base-Backbone interact. energy: 0.113 local terms energy: -155.730123 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -516.724306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.724306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.650839 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.281 local terms energy: -125.598728 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -613.326398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.326398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.444977 (E_RNA) where: Base-Base interactions energy: -447.898 where: short stacking energy: -170.728 Base-Backbone interact. energy: -0.122 local terms energy: -165.424294 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -603.348079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.580015 (E_RNA) where: Base-Base interactions energy: -446.346 where: short stacking energy: -174.239 Base-Backbone interact. energy: -0.002 local terms energy: -157.231611 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -596.511322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.623342 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.001 local terms energy: -151.965947 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -593.456079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855390 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.075 local terms energy: -160.884727 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -580.531703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.531703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620916 (E_RNA) where: Base-Base interactions energy: -431.912 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.000 local terms energy: -148.708142 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -570.695144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.695144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896236 (E_RNA) where: Base-Base interactions energy: -427.495 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.002 local terms energy: -143.399234 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -48.212 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: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.546763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.546763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.040748 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.001 local terms energy: -151.340386 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -554.556387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.556387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.812689 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.028 local terms energy: -147.358977 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -551.405590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.405590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.608273 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.009 local terms energy: -141.850955 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -51.303 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -532.650894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.650894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.474103 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.002 local terms energy: -121.992383 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -616.955102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.955102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.346137 (E_RNA) where: Base-Base interactions energy: -451.913 where: short stacking energy: -177.532 Base-Backbone interact. energy: -0.003 local terms energy: -165.430423 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -53.430 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.016677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.016677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.229458 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.000 local terms energy: -165.363912 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.562 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: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -601.761580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.761580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.830528 (E_RNA) where: Base-Base interactions energy: -437.724 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.000 local terms energy: -164.106251 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -588.769198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.769198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.276081 (E_RNA) where: Base-Base interactions energy: -442.641 where: short stacking energy: -175.203 Base-Backbone interact. energy: -0.157 local terms energy: -146.478465 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -581.568905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649042 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.006 local terms energy: -156.756033 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -579.510141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758084 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.001 local terms energy: -141.975667 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -583.565588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785865 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -151.939611 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -559.603631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.603631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.980179 (E_RNA) where: Base-Base interactions energy: -414.875 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.864 local terms energy: -144.727574 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -519.282413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.282413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.482206 (E_RNA) where: Base-Base interactions energy: -398.062 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.008 local terms energy: -121.412048 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -43.192 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: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -549.678638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.678638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.002950 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -151.903 Base-Backbone interact. energy: 0.121 local terms energy: -142.618275 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -612.125017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.125017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.335491 (E_RNA) where: Base-Base interactions energy: -447.951 where: short stacking energy: -177.831 Base-Backbone interact. energy: -0.000 local terms energy: -164.401417 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -53.047 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: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -614.636236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.636236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.074649 (E_RNA) where: Base-Base interactions energy: -446.886 where: short stacking energy: -174.680 Base-Backbone interact. energy: -0.000 local terms energy: -168.188204 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -597.297556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.297556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551856 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -175.794 Base-Backbone interact. energy: -0.013 local terms energy: -155.432810 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -584.453927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.453927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.787570 (E_RNA) where: Base-Base interactions energy: -433.085 where: short stacking energy: -170.712 Base-Backbone interact. energy: -0.008 local terms energy: -152.869006 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -582.563571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.563571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627310 (E_RNA) where: Base-Base interactions energy: -435.765 where: short stacking energy: -166.239 Base-Backbone interact. energy: 0.100 local terms energy: -146.961750 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -584.819504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.819504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.148482 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -163.253 Base-Backbone interact. energy: -0.041 local terms energy: -151.872031 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -565.637948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.004319 (E_RNA) where: Base-Base interactions energy: -419.785 where: short stacking energy: -160.933 Base-Backbone interact. energy: -0.241 local terms energy: -145.977712 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -552.712362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.712362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.090913 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.002 local terms energy: -137.772544 where: bonds (distance) C4'-P energy: -8.523 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -528.122861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.122861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.338682 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -143.135 Base-Backbone interact. energy: -0.002 local terms energy: -143.625832 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -539.165020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.165020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.460964 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.022 local terms energy: -140.570639 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -46.165 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: 416 Temperature: 0.900000 Total energy: -609.126269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.277277 (E_RNA) where: Base-Base interactions energy: -434.020 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.010 local terms energy: -175.247514 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -610.439665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.439665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.613082 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -173.117 Base-Backbone interact. energy: -0.008 local terms energy: -166.873591 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.457 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: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -600.240160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.240160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503038 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.002 local terms energy: -156.249130 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -603.765287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.871490 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -171.713 Base-Backbone interact. energy: -0.001 local terms energy: -161.576402 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -584.047763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.047763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184404 (E_RNA) where: Base-Base interactions energy: -416.540 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.005 local terms energy: -167.639897 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -575.928246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.188764 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.005 local terms energy: -154.428847 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -49.229 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: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -554.537565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.537565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766333 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.003 local terms energy: -135.096469 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -47.995 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: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -557.384141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.384141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.520256 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.196 local terms energy: -138.761191 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -50.200 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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -514.448955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.724594 (E_RNA) where: Base-Base interactions energy: -383.423 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.003 local terms energy: -136.298417 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 5.276 (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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -553.532706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.532706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116017 (E_RNA) where: Base-Base interactions energy: -402.672 where: short stacking energy: -148.084 Base-Backbone interact. energy: 0.267 local terms energy: -151.711027 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -603.975228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.268264 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.001 local terms energy: -159.496958 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -600.946496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.946496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091720 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -166.608 Base-Backbone interact. energy: -0.002 local terms energy: -172.121534 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -601.553427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.553427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.631737 (E_RNA) where: Base-Base interactions energy: -445.132 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.156 local terms energy: -156.728385 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -586.741312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.741312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905910 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.159 local terms energy: -157.424077 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -586.667228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.667228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.191686 (E_RNA) where: Base-Base interactions energy: -433.954 where: short stacking energy: -166.408 Base-Backbone interact. energy: -0.001 local terms energy: -153.237642 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -569.207940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.207940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.582556 (E_RNA) where: Base-Base interactions energy: -422.142 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.284 local terms energy: -147.156749 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -558.443614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.443614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.928558 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.001 local terms energy: -159.298946 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -554.413424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.413424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.879601 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.005 local terms energy: -148.573492 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -522.689588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.689588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.020674 (E_RNA) where: Base-Base interactions energy: -389.651 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.104 local terms energy: -133.266101 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -42.598 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -542.190639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.190639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.569633 (E_RNA) where: Base-Base interactions energy: -413.146 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.005 local terms energy: -129.417766 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -10.716 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -48.658 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -606.273184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.273184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.567687 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.002 local terms energy: -166.851887 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -47.927 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -600.445259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613066 (E_RNA) where: Base-Base interactions energy: -447.801 where: short stacking energy: -173.123 Base-Backbone interact. energy: -0.001 local terms energy: -156.835230 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -596.620027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.620027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.231771 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.272 local terms energy: -161.812627 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.666 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -590.894527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.419502 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.001 local terms energy: -164.442839 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -48.805 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: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -577.583518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222132 (E_RNA) where: Base-Base interactions energy: -422.715 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.001 local terms energy: -155.505743 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -571.226334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540779 (E_RNA) where: Base-Base interactions energy: -427.982 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.002 local terms energy: -143.556901 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.273 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: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -562.395179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.395179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.593653 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.020 local terms energy: -137.748111 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -559.645342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.645342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.156470 (E_RNA) where: Base-Base interactions energy: -417.539 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.008 local terms energy: -143.401952 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -550.687476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.687476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897050 (E_RNA) where: Base-Base interactions energy: -402.877 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.103 local terms energy: -147.917210 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -49.369 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: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -496.312603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.312603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.792572 (E_RNA) where: Base-Base interactions energy: -378.440 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.003 local terms energy: -118.348942 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -41.134 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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -611.224433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.224433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.278650 (E_RNA) where: Base-Base interactions energy: -440.122 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.001 local terms energy: -171.156439 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -603.024685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.024685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.254308 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.002 local terms energy: -167.510650 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -598.368033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.368033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.398619 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -175.398 Base-Backbone interact. energy: -0.002 local terms energy: -156.462561 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -592.702201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.702201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967771 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.000 local terms energy: -155.453760 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -589.047153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.047153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.284947 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.001 local terms energy: -159.080632 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -51.785 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: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -588.677933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257459 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.000 local terms energy: -157.967955 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -50.742 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: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -569.187804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.187804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.427553 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.006 local terms energy: -142.590205 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -557.092795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.846489 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.112 local terms energy: -137.230869 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -555.612649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.051544 (E_RNA) where: Base-Base interactions energy: -410.229 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.004 local terms energy: -145.818117 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.002 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: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -507.182896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.182896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.577906 (E_RNA) where: Base-Base interactions energy: -380.945 where: short stacking energy: -144.832 Base-Backbone interact. energy: -0.009 local terms energy: -128.623939 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -612.809784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.809784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.210096 (E_RNA) where: Base-Base interactions energy: -448.166 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.000 local terms energy: -165.043432 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -51.020 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: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -607.583022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.583022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822877 (E_RNA) where: Base-Base interactions energy: -447.075 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.001 local terms energy: -160.747226 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -50.294 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -596.627082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.627082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813834 (E_RNA) where: Base-Base interactions energy: -437.790 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.000 local terms energy: -159.023396 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -51.156 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -586.491102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.491102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254413 (E_RNA) where: Base-Base interactions energy: -426.976 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.001 local terms energy: -160.276747 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -48.486 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: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -574.099298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.099298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.274654 (E_RNA) where: Base-Base interactions energy: -417.931 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.002 local terms energy: -156.341232 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -578.142683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.142683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.693546 (E_RNA) where: Base-Base interactions energy: -434.752 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.001 local terms energy: -143.940373 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -48.488 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: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -563.331485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.331485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.892459 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.011 local terms energy: -145.207491 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -557.593322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.593322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993259 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.013 local terms energy: -139.302469 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -49.032 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -542.974345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.974345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.439730 (E_RNA) where: Base-Base interactions energy: -408.065 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.031 local terms energy: -135.343871 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -45.890 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -540.499722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.499722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.292878 (E_RNA) where: Base-Base interactions energy: -403.675 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.010 local terms energy: -137.607295 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -44.987 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -606.219363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.219363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720609 (E_RNA) where: Base-Base interactions energy: -440.811 where: short stacking energy: -174.380 Base-Backbone interact. energy: -0.000 local terms energy: -165.908955 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -608.931204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.931204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.240366 (E_RNA) where: Base-Base interactions energy: -444.302 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.001 local terms energy: -164.937762 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.705 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -599.218306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.369895 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.005 local terms energy: -162.002563 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -580.890787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.890787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593715 (E_RNA) where: Base-Base interactions energy: -428.568 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.003 local terms energy: -153.022834 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -583.278451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.278451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.397353 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.281 local terms energy: -147.555233 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -581.298165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.489648 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.125 local terms energy: -157.199027 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -578.637323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188087 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.000 local terms energy: -151.271084 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -49.449 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: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -550.494168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.494168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052092 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.012 local terms energy: -147.951108 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -548.656559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.656559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.801003 (E_RNA) where: Base-Base interactions energy: -407.228 where: short stacking energy: -149.713 Base-Backbone interact. energy: -0.002 local terms energy: -141.571062 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -551.069089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.069089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.695883 (E_RNA) where: Base-Base interactions energy: -418.220 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.006 local terms energy: -133.469967 where: bonds (distance) C4'-P energy: -13.127 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -611.641224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.641224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.068331 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -176.631 Base-Backbone interact. energy: -0.002 local terms energy: -172.094459 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -603.315363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460358 (E_RNA) where: Base-Base interactions energy: -440.244 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.001 local terms energy: -164.076168 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -597.344320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.344320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.440830 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.001 local terms energy: -166.538287 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -593.960082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.245528 (E_RNA) where: Base-Base interactions energy: -434.895 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.002 local terms energy: -159.348008 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -49.646 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -589.890429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197992 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.001 local terms energy: -155.593925 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.468 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: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -576.647999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927609 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.000 local terms energy: -151.091389 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -567.152001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.298701 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -160.866 Base-Backbone interact. energy: 0.452 local terms energy: -149.595182 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -541.239932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.239932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.646600 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.015 local terms energy: -141.475937 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -45.794 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: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -542.784126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.784126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.351255 (E_RNA) where: Base-Base interactions energy: -401.324 where: short stacking energy: -148.123 Base-Backbone interact. energy: -0.001 local terms energy: -142.026709 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -554.064915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.064915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.395545 (E_RNA) where: Base-Base interactions energy: -419.538 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.001 local terms energy: -134.856292 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -49.494 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -610.998567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.998567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.092980 (E_RNA) where: Base-Base interactions energy: -450.015 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.003 local terms energy: -161.074804 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -604.495279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.495279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.757872 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.001 local terms energy: -164.547510 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -49.357 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -605.552612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.552612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.937758 (E_RNA) where: Base-Base interactions energy: -444.357 where: short stacking energy: -175.161 Base-Backbone interact. energy: -0.001 local terms energy: -161.716201 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -52.874 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -583.465111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.465111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662145 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.002 local terms energy: -150.301316 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.098 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -572.668765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.668765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057383 (E_RNA) where: Base-Base interactions energy: -425.660 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.043 local terms energy: -147.353517 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -577.650346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.650346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.907822 (E_RNA) where: Base-Base interactions energy: -421.316 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.002 local terms energy: -156.589603 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -572.214405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.214405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.472956 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.576 local terms energy: -147.758777 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -560.230866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.230866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.280592 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.007 local terms energy: -141.835912 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -540.970424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.970424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.384891 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -154.692 Base-Backbone interact. energy: -0.257 local terms energy: -138.067935 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -47.138 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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -555.470606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.470606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943814 (E_RNA) where: Base-Base interactions energy: -415.616 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.311 local terms energy: -141.860677 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -615.259309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.259309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.316599 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -174.972 Base-Backbone interact. energy: -0.001 local terms energy: -167.929971 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -51.728 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: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -603.418493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.597787 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -174.006 Base-Backbone interact. energy: -0.002 local terms energy: -162.259496 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -590.502342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.502342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.506725 (E_RNA) where: Base-Base interactions energy: -436.133 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.046 local terms energy: -154.328156 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.910 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -594.665958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.665958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.991149 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.004 local terms energy: -157.886450 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -582.947593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.947593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.285863 (E_RNA) where: Base-Base interactions energy: -436.464 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.078 local terms energy: -146.744275 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -48.256 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: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -574.633852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.633852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.157978 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.330 local terms energy: -152.349072 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -560.466865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846501 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.020 local terms energy: -143.391481 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -561.279659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.279659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.539878 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -159.086 Base-Backbone interact. energy: -0.008 local terms energy: -145.256393 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -557.558404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.558404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.792077 (E_RNA) where: Base-Base interactions energy: -420.156 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.002 local terms energy: -138.856719 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -555.194677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.194677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255764 (E_RNA) where: Base-Base interactions energy: -404.836 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.000 local terms energy: -151.419191 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -47.616 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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -612.441249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.441249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.513494 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.001 local terms energy: -167.753097 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.717 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: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -604.258225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.258225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.337159 (E_RNA) where: Base-Base interactions energy: -438.638 where: short stacking energy: -169.285 Base-Backbone interact. energy: 1.457 local terms energy: -167.156611 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -50.102 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: 425 Temperature: 1.000000 Total energy: -589.184358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.184358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490357 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.083 local terms energy: -156.337530 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -593.478473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.478473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.807881 (E_RNA) where: Base-Base interactions energy: -428.500 where: short stacking energy: -169.090 Base-Backbone interact. energy: -0.002 local terms energy: -165.306347 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -596.544977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709135 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.001 local terms energy: -163.148527 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -51.633 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -578.982141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.205605 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -169.119 Base-Backbone interact. energy: 2.836 local terms energy: -159.355492 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -568.883990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.437918 (E_RNA) where: Base-Base interactions energy: -417.988 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.125 local terms energy: -151.325578 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -568.204123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.500098 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.244 local terms energy: -146.508012 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -558.655365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.655365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976354 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.006 local terms energy: -135.706721 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -538.141320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.141320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.642820 (E_RNA) where: Base-Base interactions energy: -401.423 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.030 local terms energy: -137.189734 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -604.498989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.498989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.560862 (E_RNA) where: Base-Base interactions energy: -444.715 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.002 local terms energy: -159.844358 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.725 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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -603.095910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.095910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.344642 (E_RNA) where: Base-Base interactions energy: -442.517 where: short stacking energy: -171.805 Base-Backbone interact. energy: -0.002 local terms energy: -160.826075 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -605.266998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.266998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.488555 (E_RNA) where: Base-Base interactions energy: -443.235 where: short stacking energy: -174.194 Base-Backbone interact. energy: -0.001 local terms energy: -162.252878 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -584.432850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.432850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630862 (E_RNA) where: Base-Base interactions energy: -430.974 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.001 local terms energy: -153.656055 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -47.430 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: 426 Temperature: 1.100000 Total energy: -588.238407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.238407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.567063 (E_RNA) where: Base-Base interactions energy: -437.889 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.002 local terms energy: -150.676254 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -582.381271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.381271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.581603 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.158 local terms energy: -156.601434 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -47.974 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -558.876208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.876208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.953928 (E_RNA) where: Base-Base interactions energy: -427.581 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.005 local terms energy: -131.367989 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -555.934031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.934031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239285 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.242 local terms energy: -135.920753 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -544.040329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544361 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.002 local terms energy: -144.948518 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -532.693331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.693331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.900941 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.003 local terms energy: -138.587136 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -46.150 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -603.759062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.759062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.816090 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -167.996 Base-Backbone interact. energy: -0.019 local terms energy: -162.434940 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -599.340780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.340780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.838513 (E_RNA) where: Base-Base interactions energy: -440.448 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.004 local terms energy: -159.386310 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -50.610 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: 427 Temperature: 1.000000 Total energy: -595.359018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.359018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.121508 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -164.959 Base-Backbone interact. energy: -0.000 local terms energy: -160.545548 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -51.435 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: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -600.259393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381757 (E_RNA) where: Base-Base interactions energy: -441.638 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.041 local terms energy: -158.702580 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -48.288 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: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -578.926751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114323 (E_RNA) where: Base-Base interactions energy: -420.756 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.001 local terms energy: -158.356798 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.017 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -575.875138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.033060 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.006 local terms energy: -148.896138 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -48.522 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: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -568.573199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.573199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.775742 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -161.952 Base-Backbone interact. energy: -0.017 local terms energy: -146.612515 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -49.894 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -553.324684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.324684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550894 (E_RNA) where: Base-Base interactions energy: -414.019 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.241 local terms energy: -139.290918 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -46.286 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: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -549.317142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.317142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.548158 (E_RNA) where: Base-Base interactions energy: -410.233 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.011 local terms energy: -139.304012 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -46.357 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: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -570.323989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.323989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516472 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.491 local terms energy: -150.837630 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -616.181107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.181107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.270756 (E_RNA) where: Base-Base interactions energy: -447.994 where: short stacking energy: -174.544 Base-Backbone interact. energy: -0.000 local terms energy: -168.276816 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -52.542 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: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -604.838535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.838535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.885831 (E_RNA) where: Base-Base interactions energy: -445.553 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.003 local terms energy: -159.329250 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -598.859548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.859548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.009271 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.002 local terms energy: -166.208115 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.117 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -601.535164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.535164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067246 (E_RNA) where: Base-Base interactions energy: -442.165 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.216 local terms energy: -159.686587 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -51.842 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -583.604980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.604980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.931306 (E_RNA) where: Base-Base interactions energy: -437.037 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.043 local terms energy: -146.851922 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.485 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: 428 Temperature: 1.150000 Total energy: -578.101137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.101137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.251177 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.001 local terms energy: -152.638146 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -571.053033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.053033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.652990 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.033 local terms energy: -150.349381 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -559.414306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.414306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.679852 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.013 local terms energy: -141.307079 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -47.022 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: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -562.451908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.451908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.028480 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -155.952 Base-Backbone interact. energy: -0.002 local terms energy: -148.783053 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.563 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: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -540.345260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.106883 (E_RNA) where: Base-Base interactions energy: -404.056 where: short stacking energy: -156.461 Base-Backbone interact. energy: 0.084 local terms energy: -137.594517 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -607.488979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.488979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.758264 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.212 local terms energy: -166.964209 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -48.494 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -616.009508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.009508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.156747 (E_RNA) where: Base-Base interactions energy: -447.321 where: short stacking energy: -175.170 Base-Backbone interact. energy: -0.043 local terms energy: -168.792723 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -595.251334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.251334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.332575 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.001 local terms energy: -152.640131 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -49.117 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -589.513097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.513097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871198 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -164.681 Base-Backbone interact. energy: -0.004 local terms energy: -160.211257 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -585.517380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.517380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.318829 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.592 local terms energy: -164.397809 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -577.697477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.697477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.999353 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.003 local terms energy: -150.443085 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -574.472433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.472433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801273 (E_RNA) where: Base-Base interactions energy: -420.524 where: short stacking energy: -165.595 Base-Backbone interact. energy: -0.003 local terms energy: -154.273733 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.499 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: 429 Temperature: 1.250000 Total energy: -557.484491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.484491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.745360 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.003 local terms energy: -133.824821 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -47.301 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: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -557.540056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.813186 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.003 local terms energy: -145.714707 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -552.248388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.248388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447452 (E_RNA) where: Base-Base interactions energy: -407.140 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.613 local terms energy: -145.694867 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -607.273950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.273950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.338259 (E_RNA) where: Base-Base interactions energy: -442.822 where: short stacking energy: -177.500 Base-Backbone interact. energy: -0.002 local terms energy: -164.514970 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -606.118434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.118434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.436167 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.000 local terms energy: -174.606475 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.900785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955126 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.001 local terms energy: -163.883999 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -52.167 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -589.845705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.845705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031047 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -165.705 Base-Backbone interact. energy: -0.002 local terms energy: -154.299184 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -590.458603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.458603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.143774 (E_RNA) where: Base-Base interactions energy: -432.677 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.003 local terms energy: -158.463510 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.018 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: 430 Temperature: 1.150000 Total energy: -573.474520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680994 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.002 local terms energy: -152.607637 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -570.789071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.789071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.038254 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -143.674790 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -549.042497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.042497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.514969 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.028 local terms energy: -140.857938 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -567.311312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.311312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.680160 (E_RNA) where: Base-Base interactions energy: -417.956 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.005 local terms energy: -149.719184 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -539.234154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.234154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614713 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.001 local terms energy: -134.618362 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -44.811 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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -609.180643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.180643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.354639 (E_RNA) where: Base-Base interactions energy: -450.770 where: short stacking energy: -175.915 Base-Backbone interact. energy: -0.041 local terms energy: -158.543478 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -49.628 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: 4 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -602.019772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114064 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.002 local terms energy: -160.992614 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -51.329 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -607.097465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.097465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.392456 (E_RNA) where: Base-Base interactions energy: -441.041 where: short stacking energy: -174.624 Base-Backbone interact. energy: -0.002 local terms energy: -166.349459 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -587.744437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.744437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137491 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.007 local terms energy: -151.999546 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -577.912440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207697 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.031 local terms energy: -161.635544 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -577.323308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.323308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.494601 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.003 local terms energy: -154.720312 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -566.468600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.468600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.799330 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.299 local terms energy: -136.504943 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -564.179164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.179164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.402293 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.001 local terms energy: -154.531582 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -552.800187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.800187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190635 (E_RNA) where: Base-Base interactions energy: -412.986 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.049 local terms energy: -144.132916 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.977 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -526.660712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.660712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.960829 (E_RNA) where: Base-Base interactions energy: -386.325 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.001 local terms energy: -140.634229 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -609.844293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.844293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.971097 (E_RNA) where: Base-Base interactions energy: -440.058 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.005 local terms energy: -169.908489 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -52.127 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -607.458868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.458868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.520304 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.001 local terms energy: -169.819729 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -605.620196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900281 (E_RNA) where: Base-Base interactions energy: -440.901 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.002 local terms energy: -164.997361 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -582.535333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.535333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785124 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.042 local terms energy: -149.206846 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -583.986227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.986227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.355407 (E_RNA) where: Base-Base interactions energy: -425.859 where: short stacking energy: -169.495 Base-Backbone interact. energy: -0.588 local terms energy: -157.908366 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -573.459429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.459429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.536379 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -158.245 Base-Backbone interact. energy: -0.198 local terms energy: -156.049101 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -48.039 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: 432 Temperature: 1.200000 Total energy: -568.486472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.486472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.994427 (E_RNA) where: Base-Base interactions energy: -429.914 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.576 local terms energy: -138.504792 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.390 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: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -565.555247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.555247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047978 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.006 local terms energy: -147.354749 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -52.620 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -526.240369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.240369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.802715 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -144.566 Base-Backbone interact. energy: 1.421 local terms energy: -139.109948 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -535.440760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.440760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.771310 (E_RNA) where: Base-Base interactions energy: -401.449 where: short stacking energy: -147.521 Base-Backbone interact. energy: -0.052 local terms energy: -139.753030 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.483 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -604.726381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.726381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.868157 (E_RNA) where: Base-Base interactions energy: -439.817 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.122 local terms energy: -164.929261 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -49.573 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: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -602.393599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.393599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526053 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.004 local terms energy: -164.131521 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -50.329 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -607.852556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.852556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994900 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -175.177 Base-Backbone interact. energy: -0.007 local terms energy: -163.920527 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -50.208 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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -590.246696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576790 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.000 local terms energy: -160.788237 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -47.902 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: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -590.572898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.430696 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.001 local terms energy: -159.846399 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -577.026976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.319579 (E_RNA) where: Base-Base interactions energy: -427.108 where: short stacking energy: -160.973 Base-Backbone interact. energy: 0.754 local terms energy: -150.965364 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.971 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: 433 Temperature: 1.200000 Total energy: -568.944394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.944394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.297021 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.123 local terms energy: -149.898196 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -530.524217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.524217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.830013 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.010 local terms energy: -138.015169 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -41.565 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: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -556.425604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.425604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491328 (E_RNA) where: Base-Base interactions energy: -415.561 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.012 local terms energy: -141.918077 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -48.853 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: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -516.092856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.092856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.441447 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.039 local terms energy: -133.562367 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -604.476518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.476518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.908921 (E_RNA) where: Base-Base interactions energy: -441.197 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.001 local terms energy: -163.710467 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -600.398219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.398219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.724689 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.001 local terms energy: -164.587891 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -51.427 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: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -601.375530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.375530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.647987 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.044 local terms energy: -162.347909 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.258 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: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -576.362048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.534026 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.000 local terms energy: -155.356579 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.437 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -589.468771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.468771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.666076 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.000 local terms energy: -158.218233 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -578.623466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.883250 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.007 local terms energy: -146.713777 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -565.579321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.579321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215201 (E_RNA) where: Base-Base interactions energy: -419.043 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.342 local terms energy: -146.830452 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -47.667 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: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -550.094789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.094789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.327780 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.002 local terms energy: -140.216367 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -535.473734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.473734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.649177 (E_RNA) where: Base-Base interactions energy: -402.655 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.005 local terms energy: -133.821184 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -547.635326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.635326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.883025 (E_RNA) where: Base-Base interactions energy: -406.727 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.001 local terms energy: -141.155319 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -47.976 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -611.171344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.171344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.378431 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -175.566 Base-Backbone interact. energy: -0.009 local terms energy: -163.961733 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.885 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -609.146625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.146625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.294067 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.000 local terms energy: -165.497424 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -51.854 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: 435 Temperature: 1.000000 Total energy: -601.788272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.788272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879120 (E_RNA) where: Base-Base interactions energy: -445.534 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.000 local terms energy: -156.965033 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -589.029707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.029707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239872 (E_RNA) where: Base-Base interactions energy: -434.025 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.406 local terms energy: -154.808313 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -574.153884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.153884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243112 (E_RNA) where: Base-Base interactions energy: -426.770 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.007 local terms energy: -147.466173 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -589.829850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.829850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.925179 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.042 local terms energy: -160.010041 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -571.234824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.234824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853964 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -167.475 Base-Backbone interact. energy: 0.219 local terms energy: -151.197092 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -554.462255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.114812 (E_RNA) where: Base-Base interactions energy: -406.668 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.291 local terms energy: -149.189140 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -538.918444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.918444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.414956 (E_RNA) where: Base-Base interactions energy: -401.024 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.047 local terms energy: -138.343070 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -557.582762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.582762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.084691 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.001 local terms energy: -153.706970 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -46.886 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -607.246181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.246181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.443538 (E_RNA) where: Base-Base interactions energy: -443.483 where: short stacking energy: -172.035 Base-Backbone interact. energy: -0.002 local terms energy: -163.959309 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -596.838189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.184234 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.043 local terms energy: -155.024654 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -603.052647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.052647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.280492 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.001 local terms energy: -168.519637 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -52.361 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -580.140451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.140451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560387 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.095 local terms energy: -151.304459 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -583.387947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104465 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.002 local terms energy: -154.561419 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.974 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: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -571.734875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.734875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.098966 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.014 local terms energy: -146.672771 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -47.889 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -558.549553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.549553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.706386 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.001 local terms energy: -142.195106 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -554.956241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.956241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.283875 (E_RNA) where: Base-Base interactions energy: -415.514 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.042 local terms energy: -139.727208 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -556.624163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227216 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -157.119 Base-Backbone interact. energy: -0.283 local terms energy: -144.283832 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -534.490718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.490718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997929 (E_RNA) where: Base-Base interactions energy: -408.131 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.028 local terms energy: -126.839122 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -46.019 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -607.716947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.716947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.066740 (E_RNA) where: Base-Base interactions energy: -442.391 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.012 local terms energy: -165.663912 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -51.372 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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -603.740540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129127 (E_RNA) where: Base-Base interactions energy: -441.562 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.002 local terms energy: -163.401934 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -594.885861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.885861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.969187 (E_RNA) where: Base-Base interactions energy: -446.838 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.041 local terms energy: -148.089703 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.077 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: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -583.172400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.172400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392578 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.239 local terms energy: -148.107596 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -586.678024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.865615 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.000 local terms energy: -146.558108 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.785 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: 437 Temperature: 1.150000 Total energy: -566.753456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.753456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.240141 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.002 local terms energy: -151.315273 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -565.519642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.616608 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -162.809 Base-Backbone interact. energy: -0.001 local terms energy: -143.554587 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -44.959 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -566.459363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.459363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.973087 (E_RNA) where: Base-Base interactions energy: -416.930 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.213 local terms energy: -149.830187 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -536.452063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.452063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.044212 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -149.246 Base-Backbone interact. energy: -0.002 local terms energy: -139.478882 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -540.622630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.622630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.164496 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.011 local terms energy: -140.148773 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.334 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: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -608.197054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.197054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.731052 (E_RNA) where: Base-Base interactions energy: -441.515 where: short stacking energy: -177.009 Base-Backbone interact. energy: -0.002 local terms energy: -167.214357 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.150 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: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -595.660234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.660234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.053672 (E_RNA) where: Base-Base interactions energy: -433.148 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.004 local terms energy: -162.943292 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -606.772187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.772187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017725 (E_RNA) where: Base-Base interactions energy: -442.351 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.001 local terms energy: -164.666214 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -584.000503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.000503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.101276 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.002 local terms energy: -148.805362 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -48.789 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: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -580.079457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.079457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.291972 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.005 local terms energy: -157.138893 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -49.405 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -574.491486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.124128 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.240 local terms energy: -151.747270 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -569.375046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.375046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.861620 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.282 local terms energy: -148.870631 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -550.386474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.944849 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.001 local terms energy: -144.753581 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -553.807159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.807159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526844 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.001 local terms energy: -144.577913 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -539.737415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.737415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.852649 (E_RNA) where: Base-Base interactions energy: -405.534 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.003 local terms energy: -134.708788 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -617.195981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.195981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.441910 (E_RNA) where: Base-Base interactions energy: -447.541 where: short stacking energy: -175.870 Base-Backbone interact. energy: -0.003 local terms energy: -169.897195 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -609.340981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.340981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.473766 (E_RNA) where: Base-Base interactions energy: -438.313 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.001 local terms energy: -171.159995 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -599.135088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.135088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267372 (E_RNA) where: Base-Base interactions energy: -444.100 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.002 local terms energy: -155.166261 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.176 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -585.805356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.805356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.018995 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.002 local terms energy: -150.554671 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -579.329875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.329875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.589265 (E_RNA) where: Base-Base interactions energy: -426.034 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.158 local terms energy: -153.396868 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.976 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -573.540546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804120 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.004 local terms energy: -157.425413 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -47.154 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: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -566.461352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.461352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.978504 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.291 local terms energy: -144.701859 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -545.781406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.781406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.027980 (E_RNA) where: Base-Base interactions energy: -406.959 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.002 local terms energy: -139.067396 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.799 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -569.006009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.195251 (E_RNA) where: Base-Base interactions energy: -424.689 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.007 local terms energy: -144.500113 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -532.491153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.491153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899641 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -157.360 Base-Backbone interact. energy: 0.313 local terms energy: -139.363002 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -610.982558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.982558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.119344 (E_RNA) where: Base-Base interactions energy: -444.772 where: short stacking energy: -175.797 Base-Backbone interact. energy: -0.000 local terms energy: -166.346881 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.877 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: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -603.076452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.076452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.385753 (E_RNA) where: Base-Base interactions energy: -444.953 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.000 local terms energy: -158.432305 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -51.383 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -587.228785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.228785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354824 (E_RNA) where: Base-Base interactions energy: -434.822 where: short stacking energy: -161.734 Base-Backbone interact. energy: -0.002 local terms energy: -152.530851 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.058 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: 440 Temperature: 1.050000 Total energy: -584.776524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.776524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.984951 (E_RNA) where: Base-Base interactions energy: -426.237 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.001 local terms energy: -158.747241 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.095 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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -586.742227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.742227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042835 (E_RNA) where: Base-Base interactions energy: -435.714 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.001 local terms energy: -151.327781 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -48.947 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -575.534067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.534067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.418270 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.214 local terms energy: -147.590347 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -567.349190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.810466 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.002 local terms energy: -148.757131 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -47.636 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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -551.719049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.719049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.073262 (E_RNA) where: Base-Base interactions energy: -414.299 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.004 local terms energy: -137.769607 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -47.514 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: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -537.154772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.154772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.788546 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.004 local terms energy: -129.406902 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -551.605909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547827 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -155.433 Base-Backbone interact. energy: -0.041 local terms energy: -147.318750 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -608.365283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.365283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.426290 (E_RNA) where: Base-Base interactions energy: -438.046 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.002 local terms energy: -170.378376 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -615.727063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.727063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.951929 (E_RNA) where: Base-Base interactions energy: -447.390 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.002 local terms energy: -168.559901 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -584.839394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.839394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.130580 (E_RNA) where: Base-Base interactions energy: -432.365 where: short stacking energy: -169.199 Base-Backbone interact. energy: 0.816 local terms energy: -153.581771 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -573.453287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.453287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.998517 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.001 local terms energy: -149.256029 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -585.577672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.084515 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.005 local terms energy: -149.460767 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -48.393 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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -585.676876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.868782 (E_RNA) where: Base-Base interactions energy: -431.780 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.002 local terms energy: -154.086430 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.893 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -567.399251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.399251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.332065 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.002 local terms energy: -138.668634 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -542.240207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.240207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.544304 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -151.421 Base-Backbone interact. energy: -0.094 local terms energy: -141.352634 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -540.253348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.078598 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.245 local terms energy: -134.125460 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -547.524951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.524951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.021395 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.001 local terms energy: -150.641566 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -49.846 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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -617.374461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.374461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.498169 (E_RNA) where: Base-Base interactions energy: -446.392 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.002 local terms energy: -171.104254 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -618.548837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.548837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.633175 (E_RNA) where: Base-Base interactions energy: -448.052 where: short stacking energy: -173.335 Base-Backbone interact. energy: -0.000 local terms energy: -170.580746 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -595.611777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.660940 (E_RNA) where: Base-Base interactions energy: -437.582 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.001 local terms energy: -158.078168 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -47.368 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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -588.049157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.049157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.115221 (E_RNA) where: Base-Base interactions energy: -434.218 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.009 local terms energy: -153.888208 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.419 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: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -580.505786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.505786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855735 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.004 local terms energy: -158.542590 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -575.687154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.687154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787428 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.001 local terms energy: -146.512958 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -560.072784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.651626 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -163.485 Base-Backbone interact. energy: 0.076 local terms energy: -141.323059 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -45.890 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: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -545.683925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.683925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199464 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.025 local terms energy: -124.197542 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -549.410904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.410904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.523673 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.001 local terms energy: -135.393389 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -46.267 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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -551.919669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.919669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.146497 (E_RNA) where: Base-Base interactions energy: -403.299 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.159 local terms energy: -148.688258 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.368 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: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -608.864441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.864441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970892 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.001 local terms energy: -165.601165 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -52.592 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: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -612.523149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.523149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.624763 (E_RNA) where: Base-Base interactions energy: -448.905 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.238 local terms energy: -163.481308 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -582.758240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.758240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.450123 (E_RNA) where: Base-Base interactions energy: -421.167 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.003 local terms energy: -162.780968 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -592.091080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150004 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.004 local terms energy: -165.510225 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.715 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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -584.947069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.947069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156620 (E_RNA) where: Base-Base interactions energy: -430.990 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.239 local terms energy: -153.927822 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -585.929340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.929340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.701664 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.002 local terms energy: -167.293674 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.383 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: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -569.451219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.451219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954808 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.006 local terms energy: -154.689821 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -48.041 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: 443 Temperature: 1.250000 Total energy: -545.158306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548955 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.002 local terms energy: -131.251781 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -539.816589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.816589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.761429 (E_RNA) where: Base-Base interactions energy: -392.461 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.003 local terms energy: -148.297797 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -48.119 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: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -550.079610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.079610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304276 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.001 local terms energy: -128.708116 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -47.738 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -619.899881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.899881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.061951 (E_RNA) where: Base-Base interactions energy: -447.498 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.000 local terms energy: -172.564065 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -609.997675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.997675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191598 (E_RNA) where: Base-Base interactions energy: -447.264 where: short stacking energy: -169.729 Base-Backbone interact. energy: -0.001 local terms energy: -162.927227 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -593.727451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.727451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109457 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -166.418 Base-Backbone interact. energy: -0.000 local terms energy: -157.632573 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.194221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.194221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.571978 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.002 local terms energy: -161.088115 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -578.789129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.275371 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.005 local terms energy: -151.346187 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.668 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: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -583.386153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.716509 (E_RNA) where: Base-Base interactions energy: -439.798 where: short stacking energy: -167.985 Base-Backbone interact. energy: -0.001 local terms energy: -143.918018 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -51.981 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: 444 Temperature: 1.200000 Total energy: -556.452337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.452337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.635888 (E_RNA) where: Base-Base interactions energy: -411.530 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.001 local terms energy: -145.105268 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -46.802 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: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -541.079083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.079083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809783 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.001 local terms energy: -131.571173 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -48.617 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -549.404416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.404416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.689990 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.009 local terms energy: -140.595436 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -47.333 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: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -537.637521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.637521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.359086 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -150.266 Base-Backbone interact. energy: -0.173 local terms energy: -139.969224 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -48.728 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: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -612.284893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.395507 (E_RNA) where: Base-Base interactions energy: -443.787 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.001 local terms energy: -168.607176 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -51.163 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: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -607.462655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.462655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721038 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -170.163 Base-Backbone interact. energy: -0.001 local terms energy: -162.175321 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -52.096 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: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -597.884493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.884493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260552 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.005 local terms energy: -164.349136 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -576.134261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.134261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.241234 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.015 local terms energy: -145.307163 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -593.360931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.360931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.429177 (E_RNA) where: Base-Base interactions energy: -436.069 where: short stacking energy: -168.791 Base-Backbone interact. energy: 0.201 local terms energy: -157.561374 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -570.523027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.523027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778948 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.292 local terms energy: -151.242246 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -567.884945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.884945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384300 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.607 local terms energy: -148.687538 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -552.945565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.945565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.363057 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.043 local terms energy: -146.610636 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -525.016033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.016033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.938407 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.001 local terms energy: -130.660271 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -46.313 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -554.220150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.220150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937387 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.002 local terms energy: -143.880736 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -610.474079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.474079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.707396 (E_RNA) where: Base-Base interactions energy: -445.653 where: short stacking energy: -173.337 Base-Backbone interact. energy: -0.001 local terms energy: -165.052790 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -607.300173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.300173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.512016 (E_RNA) where: Base-Base interactions energy: -446.357 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.001 local terms energy: -161.153858 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -51.366 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: 446 Temperature: 1.000000 Total energy: -596.349591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.349591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.515089 (E_RNA) where: Base-Base interactions energy: -444.357 where: short stacking energy: -169.367 Base-Backbone interact. energy: -0.156 local terms energy: -152.585721 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -583.050019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.280405 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.002 local terms energy: -156.194292 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -580.944506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.944506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.316414 (E_RNA) where: Base-Base interactions energy: -430.428 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.001 local terms energy: -150.886925 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -580.527466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.843489 (E_RNA) where: Base-Base interactions energy: -433.493 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.004 local terms energy: -147.345902 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -569.985714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.276743 (E_RNA) where: Base-Base interactions energy: -413.521 where: short stacking energy: -161.400 Base-Backbone interact. energy: -0.026 local terms energy: -156.729115 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -560.016966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.016966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.385355 (E_RNA) where: Base-Base interactions energy: -415.009 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.005 local terms energy: -145.371219 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -48.270 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: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -552.930619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.930619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478995 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.001 local terms energy: -145.837180 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -510.736052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.736052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.637558 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.003 local terms energy: -120.819428 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -45.351 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: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -608.538510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.538510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.738479 (E_RNA) where: Base-Base interactions energy: -446.861 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.877054 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -612.169933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.169933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560144 (E_RNA) where: Base-Base interactions energy: -441.211 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.001 local terms energy: -171.348165 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -51.316 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -586.537951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.537951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.736682 (E_RNA) where: Base-Base interactions energy: -431.907 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.001 local terms energy: -154.828545 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.341 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -581.621997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.621997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773731 (E_RNA) where: Base-Base interactions energy: -424.540 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.043 local terms energy: -157.190747 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.381 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: 447 Temperature: 1.100000 Total energy: -571.658324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.658324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.967617 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.122 local terms energy: -151.647748 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -566.380804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980172 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.003 local terms energy: -151.587887 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -569.133544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.133544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.721555 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.003 local terms energy: -151.265689 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.077 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: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -547.100417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.368380 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.004 local terms energy: -128.218163 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -563.400996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.400996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.902689 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.001 local terms energy: -148.205164 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -521.629285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.629285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.035197 (E_RNA) where: Base-Base interactions energy: -395.132 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.002 local terms energy: -128.486943 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -607.993164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.993164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.188807 (E_RNA) where: Base-Base interactions energy: -443.408 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.001 local terms energy: -164.779711 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -606.288081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.288081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.457994 (E_RNA) where: Base-Base interactions energy: -440.091 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.241 local terms energy: -166.125702 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -52.901 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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -580.517351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.517351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828862 (E_RNA) where: Base-Base interactions energy: -433.926 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.047 local terms energy: -146.855495 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -47.610 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -587.020248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.020248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.426113 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -172.140 Base-Backbone interact. energy: -0.001 local terms energy: -149.881660 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -573.936704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.936704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.397276 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.015 local terms energy: -153.923568 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -571.447101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.447101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677933 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -163.812 Base-Backbone interact. energy: -0.003 local terms energy: -146.891279 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -48.533 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: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -575.389494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.389494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.730413 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.001 local terms energy: -147.723828 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -48.527 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: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -568.984449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.984449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.932113 (E_RNA) where: Base-Base interactions energy: -420.083 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.000 local terms energy: -149.848740 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -561.676690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238342 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -152.236 Base-Backbone interact. energy: -0.003 local terms energy: -157.836723 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -538.164361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.357469 (E_RNA) where: Base-Base interactions energy: -407.040 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.002 local terms energy: -133.409976 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -606.775111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.775111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.848591 (E_RNA) where: Base-Base interactions energy: -444.749 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.041 local terms energy: -162.190071 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -593.251439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.251439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.387407 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -163.877 Base-Backbone interact. energy: -0.239 local terms energy: -161.003486 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -50.174 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: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -602.684840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.904527 (E_RNA) where: Base-Base interactions energy: -439.493 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.002 local terms energy: -163.409926 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -49.384 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: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -588.242903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.242903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.379967 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.000 local terms energy: -158.463339 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -577.711374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.711374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.856265 (E_RNA) where: Base-Base interactions energy: -429.605 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.014 local terms energy: -149.524964 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -573.583500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.583500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.033383 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.001 local terms energy: -149.810049 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -575.612257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.612257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898863 (E_RNA) where: Base-Base interactions energy: -426.864 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.002 local terms energy: -149.124305 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -580.909025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.909025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.058872 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.017 local terms energy: -159.040546 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -559.260742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.260742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094392 (E_RNA) where: Base-Base interactions energy: -412.517 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.002 local terms energy: -147.575607 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -545.183735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.183735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.846915 (E_RNA) where: Base-Base interactions energy: -406.653 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.043 local terms energy: -139.151337 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.362 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: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -609.672838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.672838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.871921 (E_RNA) where: Base-Base interactions energy: -445.250 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.000 local terms energy: -164.762378 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -600.424776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.696432 (E_RNA) where: Base-Base interactions energy: -450.124 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.041 local terms energy: -150.531142 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -46.597 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: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -594.633000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.803050 (E_RNA) where: Base-Base interactions energy: -439.899 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.002 local terms energy: -155.992473 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -590.047922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.047922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.251574 (E_RNA) where: Base-Base interactions energy: -437.850 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.002 local terms energy: -152.399978 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -575.573157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.573157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.220660 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -164.080 Base-Backbone interact. energy: -0.001 local terms energy: -146.938286 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.976 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: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -574.118234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.118234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.284394 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.029 local terms energy: -158.555486 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.389 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -578.639624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.639624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926163 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -167.379 Base-Backbone interact. energy: -0.009 local terms energy: -155.572366 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.791 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -547.201192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.201192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870595 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.003 local terms energy: -140.989247 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -546.509010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.509010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773893 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -157.145 Base-Backbone interact. energy: -0.124 local terms energy: -133.519066 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -544.678265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.678265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.920667 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.002 local terms energy: -133.998653 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -48.107 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -619.725626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.725626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.938866 (E_RNA) where: Base-Base interactions energy: -452.710 where: short stacking energy: -176.278 Base-Backbone interact. energy: -0.003 local terms energy: -167.537471 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -600.846458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.846458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.149605 (E_RNA) where: Base-Base interactions energy: -442.181 where: short stacking energy: -170.861 Base-Backbone interact. energy: -0.000 local terms energy: -158.967757 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.458 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -594.537950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.537950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.606402 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.123 local terms energy: -157.734141 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -584.136165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.444706 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.001 local terms energy: -155.031082 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -579.299331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.450760 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.042 local terms energy: -139.330183 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -48.458 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: 451 Temperature: 1.150000 Total energy: -579.017798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.017798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601308 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.002 local terms energy: -162.129662 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -573.629942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.629942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804477 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.002 local terms energy: -149.716045 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -552.820318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.206829 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.001 local terms energy: -128.946205 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -549.981155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.981155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.012199 (E_RNA) where: Base-Base interactions energy: -423.350 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.003 local terms energy: -126.679113 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -553.054152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.054152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.150106 (E_RNA) where: Base-Base interactions energy: -425.235 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.023 local terms energy: -127.891987 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.470 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -611.702162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.702162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.952347 (E_RNA) where: Base-Base interactions energy: -449.936 where: short stacking energy: -175.317 Base-Backbone interact. energy: -0.007 local terms energy: -162.009010 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -607.966578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.966578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.100002 (E_RNA) where: Base-Base interactions energy: -441.709 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.001 local terms energy: -166.389814 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -50.544 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: 452 Temperature: 1.000000 Total energy: -596.513210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.513210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.901401 (E_RNA) where: Base-Base interactions energy: -431.703 where: short stacking energy: -165.673 Base-Backbone interact. energy: -0.211 local terms energy: -164.986840 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.733 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: 452 Temperature: 1.050000 Total energy: -592.471763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.471763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.742431 (E_RNA) where: Base-Base interactions energy: -432.936 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.001 local terms energy: -159.805491 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -585.624162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.624162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.970473 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.001 local terms energy: -152.428234 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -584.669389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029971 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -164.945 Base-Backbone interact. energy: -0.001 local terms energy: -154.266010 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -48.885 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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -558.200062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519891 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.002 local terms energy: -143.641855 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -559.981564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.981564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.533187 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -165.271 Base-Backbone interact. energy: -0.006 local terms energy: -138.142909 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -559.690427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.690427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952595 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -158.151 Base-Backbone interact. energy: 0.102 local terms energy: -142.810851 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.439 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: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -549.115431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.115431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.347718 (E_RNA) where: Base-Base interactions energy: -406.600 where: short stacking energy: -150.603 Base-Backbone interact. energy: -0.002 local terms energy: -144.063023 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -611.474722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.474722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.552818 (E_RNA) where: Base-Base interactions energy: -439.301 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.164 local terms energy: -172.088526 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -607.393001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.393001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.576895 (E_RNA) where: Base-Base interactions energy: -432.335 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.046 local terms energy: -175.195481 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -598.852279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.852279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.151471 (E_RNA) where: Base-Base interactions energy: -433.061 where: short stacking energy: -165.335 Base-Backbone interact. energy: 0.198 local terms energy: -166.289197 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.030 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: 453 Temperature: 1.050000 Total energy: -588.465376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.465376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870716 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.003 local terms energy: -155.381211 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -589.521702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.521702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.753339 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.050 local terms energy: -158.779836 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -572.010600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.010600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.579075 (E_RNA) where: Base-Base interactions energy: -414.437 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.416 local terms energy: -157.725731 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -50.751 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: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -574.667571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.667571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.028071 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.002 local terms energy: -155.974062 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.630 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: 453 Temperature: 1.250000 Total energy: -568.794616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.794616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.154133 (E_RNA) where: Base-Base interactions energy: -426.558 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.018 local terms energy: -142.577610 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -548.029085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.029085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.523943 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -159.915 Base-Backbone interact. energy: 1.700 local terms energy: -137.853697 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -47.618 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -548.460056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.460056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.982009 (E_RNA) where: Base-Base interactions energy: -407.198 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.039 local terms energy: -141.745603 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -611.312726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.312726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.362914 (E_RNA) where: Base-Base interactions energy: -447.399 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.001 local terms energy: -163.962976 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -610.029692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.029692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.177539 (E_RNA) where: Base-Base interactions energy: -443.773 where: short stacking energy: -175.346 Base-Backbone interact. energy: -0.000 local terms energy: -166.404347 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -599.761848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.761848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.955762 (E_RNA) where: Base-Base interactions energy: -445.885 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.008 local terms energy: -154.063343 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -590.724885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271511 (E_RNA) where: Base-Base interactions energy: -431.937 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.008 local terms energy: -159.326286 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -50.471 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: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -573.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.817069 (E_RNA) where: Base-Base interactions energy: -437.115 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.158 local terms energy: -137.335681 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -579.074071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.074071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.562183 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.002 local terms energy: -145.178105 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -577.533292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.533292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543009 (E_RNA) where: Base-Base interactions energy: -426.951 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.053 local terms energy: -150.539558 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -570.555601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.555601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267280 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -167.306 Base-Backbone interact. energy: -0.002 local terms energy: -153.040415 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.470 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: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -557.826395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300588 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.042 local terms energy: -144.583079 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -552.040602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.040602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.861488 (E_RNA) where: Base-Base interactions energy: -409.762 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.002 local terms energy: -143.097144 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -610.386337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.386337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.622458 (E_RNA) where: Base-Base interactions energy: -443.292 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.001 local terms energy: -167.329179 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -52.465 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -602.153630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.153630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.513936 (E_RNA) where: Base-Base interactions energy: -439.717 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.001 local terms energy: -162.796292 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -598.662983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.662983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894978 (E_RNA) where: Base-Base interactions energy: -441.124 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.002 local terms energy: -157.769665 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -50.582 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: 455 Temperature: 1.050000 Total energy: -585.907063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.907063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223549 (E_RNA) where: Base-Base interactions energy: -421.693 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.002 local terms energy: -166.625477 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -588.855160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.855160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.191357 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -169.129 Base-Backbone interact. energy: -0.009 local terms energy: -159.779823 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.747 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: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -578.153060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.551599 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.003 local terms energy: -155.036263 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -50.913 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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -575.492364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687104 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -164.202 Base-Backbone interact. energy: -0.001 local terms energy: -153.893153 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -47.713 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: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -571.134641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.134641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.573066 (E_RNA) where: Base-Base interactions energy: -414.612 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.002 local terms energy: -156.959642 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -48.573 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: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -545.966056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.966056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.177671 (E_RNA) where: Base-Base interactions energy: -406.077 where: short stacking energy: -154.387 Base-Backbone interact. energy: 0.085 local terms energy: -140.186175 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -48.648 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: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -544.690972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.690972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.056451 (E_RNA) where: Base-Base interactions energy: -405.208 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.005 local terms energy: -139.843441 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -46.159 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: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -610.525375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.525375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.665111 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.001 local terms energy: -172.980597 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -609.313118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.313118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.500726 (E_RNA) where: Base-Base interactions energy: -444.367 where: short stacking energy: -175.005 Base-Backbone interact. energy: -0.574 local terms energy: -164.559721 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -591.390982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.583280 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.003 local terms energy: -164.008862 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -588.221544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.572306 (E_RNA) where: Base-Base interactions energy: -424.474 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.471 local terms energy: -163.627132 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -585.816721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967994 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -154.163486 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -51.915 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: 456 Temperature: 1.150000 Total energy: -575.899232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.899232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.338057 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.001 local terms energy: -150.449572 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -48.297 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: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -567.933531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166526 (E_RNA) where: Base-Base interactions energy: -416.474 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.001 local terms energy: -151.691946 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -573.204184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.204184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.448338 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -162.159 Base-Backbone interact. energy: -0.001 local terms energy: -148.074965 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -556.819460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.819460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.193010 (E_RNA) where: Base-Base interactions energy: -422.053 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.002 local terms energy: -135.137831 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -549.898847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.274712 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.282 local terms energy: -130.909783 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -607.084457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.308951 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -168.581 Base-Backbone interact. energy: -0.002 local terms energy: -168.855586 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.780 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: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -610.576367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.576367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639255 (E_RNA) where: Base-Base interactions energy: -445.053 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.001 local terms energy: -165.585150 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -592.411072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.411072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568579 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -164.132 Base-Backbone interact. energy: 0.753 local terms energy: -156.154645 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -592.273945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.471887 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.158 local terms energy: -147.546478 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -48.167 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: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -583.971172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.971172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.087910 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.239 local terms energy: -156.805471 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -50.454 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: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -574.325605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504445 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.002 local terms energy: -150.314681 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -567.616625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.616625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.912745 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.008 local terms energy: -156.458143 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -555.394372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.394372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.939066 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.041 local terms energy: -154.877974 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -558.168461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.168461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403482 (E_RNA) where: Base-Base interactions energy: -414.759 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.001 local terms energy: -143.644007 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.873 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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -543.661666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.661666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245993 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.002 local terms energy: -142.460782 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -609.494146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.494146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540305 (E_RNA) where: Base-Base interactions energy: -447.733 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.001 local terms energy: -161.806772 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -50.822 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -603.106456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274686 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.001 local terms energy: -161.667399 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -600.417657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.417657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.626221 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -170.426 Base-Backbone interact. energy: -0.122 local terms energy: -162.679796 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -584.596338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.596338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.706189 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.003 local terms energy: -147.327661 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -569.904196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.343384 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.124 local terms energy: -141.335408 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -575.787742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.787742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000220 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -158.557 Base-Backbone interact. energy: -0.003 local terms energy: -156.537710 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -582.482958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.482958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846176 (E_RNA) where: Base-Base interactions energy: -431.711 where: short stacking energy: -168.129 Base-Backbone interact. energy: -0.000 local terms energy: -151.797492 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -560.366550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.366550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.575416 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.012 local terms energy: -131.685982 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -49.687 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: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -554.898082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.898082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.389366 (E_RNA) where: Base-Base interactions energy: -414.292 where: short stacking energy: -160.434 Base-Backbone interact. energy: -0.324 local terms energy: -140.773249 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -564.084079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.084079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.374533 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.123 local terms energy: -146.578127 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -610.652710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.652710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.792775 (E_RNA) where: Base-Base interactions energy: -454.705 where: short stacking energy: -178.689 Base-Backbone interact. energy: -0.000 local terms energy: -156.087194 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -49.704 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: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -606.827756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.827756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.428000 (E_RNA) where: Base-Base interactions energy: -447.285 where: short stacking energy: -176.883 Base-Backbone interact. energy: -0.002 local terms energy: -160.141401 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -587.321884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.463255 (E_RNA) where: Base-Base interactions energy: -431.422 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.008 local terms energy: -156.033640 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -591.085785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.085785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.647916 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.006 local terms energy: -158.195252 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -52.430 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: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -577.908212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.546130 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.004 local terms energy: -154.029561 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.445 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: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -575.555811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514566 (E_RNA) where: Base-Base interactions energy: -411.300 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.001 local terms energy: -165.213443 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.748 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -572.952616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.952616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579788 (E_RNA) where: Base-Base interactions energy: -429.295 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.001 local terms energy: -144.283510 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.822 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: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -564.877570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.054834 (E_RNA) where: Base-Base interactions energy: -425.218 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.254 local terms energy: -139.582747 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -49.177 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: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -535.773997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.773997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.153968 (E_RNA) where: Base-Base interactions energy: -390.743 where: short stacking energy: -146.502 Base-Backbone interact. energy: -0.001 local terms energy: -146.466845 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -562.971644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.971644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153495 (E_RNA) where: Base-Base interactions energy: -405.494 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.015 local terms energy: -157.644813 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -608.640810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.640810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.905832 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -174.888 Base-Backbone interact. energy: -0.041 local terms energy: -165.385118 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -605.343263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.343263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.597262 (E_RNA) where: Base-Base interactions energy: -441.537 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.001 local terms energy: -164.059443 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -51.196 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -597.637916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.637916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.799210 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.001 local terms energy: -156.468740 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.733 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: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -584.235015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.235015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.396449 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.001 local terms energy: -145.154946 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -585.168789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.616500 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.116 local terms energy: -146.730585 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -577.949662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.949662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.239725 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.084 local terms energy: -150.724047 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -558.624888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.939262 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.215 local terms energy: -144.953269 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -46.715 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: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -567.063736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416889 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.002 local terms energy: -139.565753 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -548.077269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.169684 (E_RNA) where: Base-Base interactions energy: -408.856 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.182 local terms energy: -139.353439 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -547.152516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.426693 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.239 local terms energy: -136.805094 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -47.401 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: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -609.357405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.357405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.706789 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -171.405 Base-Backbone interact. energy: -0.001 local terms energy: -168.073880 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -597.304694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619735 (E_RNA) where: Base-Base interactions energy: -431.096 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.280 local terms energy: -166.243613 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -596.429622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.429622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630612 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.043 local terms energy: -163.005352 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -588.676172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.676172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.199502 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.002 local terms energy: -163.222296 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -51.777 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -593.182783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.182783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.532832 (E_RNA) where: Base-Base interactions energy: -441.229 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.000 local terms energy: -152.303807 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -560.433821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.433821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.759575 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.001 local terms energy: -141.905741 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -566.675922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.675922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.850883 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.015 local terms energy: -141.650865 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.910 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: 461 Temperature: 1.250000 Total energy: -549.093538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.093538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.422632 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -151.648 Base-Backbone interact. energy: 6.247 local terms energy: -143.089430 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -49.686 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -568.453267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.453267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.739156 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.156 local terms energy: -146.414379 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -47.449 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: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -553.154901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.154901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.449668 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.001 local terms energy: -132.436257 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -610.577570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.577570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.730872 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.001 local terms energy: -165.214450 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -51.327 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -593.466586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.466586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.750155 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.178 local terms energy: -155.819309 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.369 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: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -600.192195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.192195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.469916 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.000 local terms energy: -165.721832 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -588.729427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.729427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.886510 (E_RNA) where: Base-Base interactions energy: -433.031 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.000 local terms energy: -155.892318 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -592.873964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.873964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001553 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.003 local terms energy: -158.478189 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -50.536 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: 462 Temperature: 1.150000 Total energy: -548.928581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.928581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318995 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.012 local terms energy: -146.729889 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.582 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: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -558.812528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291631 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.006 local terms energy: -152.667646 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -47.490 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: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -554.747991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085755 (E_RNA) where: Base-Base interactions energy: -408.397 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.002 local terms energy: -146.686121 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.724 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: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -554.701375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.701375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.081185 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.044 local terms energy: -131.973390 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -538.500718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.500718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.423505 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -150.658 Base-Backbone interact. energy: -0.001 local terms energy: -139.356307 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -622.139598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.139598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.192516 (E_RNA) where: Base-Base interactions energy: -447.084 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.124 local terms energy: -174.985355 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -51.205 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: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -600.379575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.379575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421312 (E_RNA) where: Base-Base interactions energy: -442.049 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.000 local terms energy: -158.371873 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -588.125638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.125638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571432 (E_RNA) where: Base-Base interactions energy: -432.371 where: short stacking energy: -163.863 Base-Backbone interact. energy: -0.672 local terms energy: -155.528777 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -594.801090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.801090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.016630 (E_RNA) where: Base-Base interactions energy: -437.172 where: short stacking energy: -167.571 Base-Backbone interact. energy: 0.200 local terms energy: -158.044895 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.510 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: 463 Temperature: 1.100000 Total energy: -588.691624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.691624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.423054 (E_RNA) where: Base-Base interactions energy: -429.886 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.001 local terms energy: -159.535554 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -50.307 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -568.237022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.237022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599956 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.017 local terms energy: -156.251160 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -47.046 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -558.913019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563844 (E_RNA) where: Base-Base interactions energy: -416.381 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.002 local terms energy: -143.181012 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -48.166 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -554.096923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.096923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.371240 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.003 local terms energy: -128.763548 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -546.866266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.428626 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.122 local terms energy: -143.843267 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -549.442341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.442341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560111 (E_RNA) where: Base-Base interactions energy: -410.505 where: short stacking energy: -153.867 Base-Backbone interact. energy: 0.175 local terms energy: -139.230246 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -46.985 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -610.920840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.920840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.104843 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -177.195 Base-Backbone interact. energy: 0.633 local terms energy: -167.113956 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -601.924709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.924709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.491838 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -170.682 Base-Backbone interact. energy: -0.043 local terms energy: -164.607387 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -590.094240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623553 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.002 local terms energy: -160.998176 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -588.245877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.245877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.427015 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.076 local terms energy: -166.502352 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -586.971505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.971505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325895 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.478 local terms energy: -158.141127 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -51.077 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -557.732040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.732040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.140514 (E_RNA) where: Base-Base interactions energy: -416.237 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.008 local terms energy: -142.169971 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -570.107595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.641777 (E_RNA) where: Base-Base interactions energy: -421.374 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.001 local terms energy: -149.267275 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -560.426216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061189 (E_RNA) where: Base-Base interactions energy: -418.102 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.001 local terms energy: -142.958532 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -548.709177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.083056 (E_RNA) where: Base-Base interactions energy: -404.371 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.004 local terms energy: -144.708113 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -545.047484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.047484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.343022 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.042 local terms energy: -123.877757 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -44.318 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: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -605.184349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.184349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.395561 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.000 local terms energy: -163.891385 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -606.334933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.334933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.381477 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.001 local terms energy: -166.917030 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -588.781659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.781659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053741 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.008 local terms energy: -159.088817 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -584.803221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.803221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838717 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.001 local terms energy: -153.050206 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -576.229411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.380869 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.002 local terms energy: -146.398638 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -576.534383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.534383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971215 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.010 local terms energy: -147.100248 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -556.907311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.907311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.223850 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -154.192 Base-Backbone interact. energy: 0.315 local terms energy: -149.546088 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -570.345903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.345903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.825447 (E_RNA) where: Base-Base interactions energy: -415.348 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.006 local terms energy: -155.470909 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.092 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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -552.164234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.164234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.706050 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.002 local terms energy: -139.180182 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -48.631 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: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -550.239839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.239839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.136927 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -159.387 Base-Backbone interact. energy: -0.001 local terms energy: -143.290704 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -46.569 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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -606.460698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.460698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.620737 (E_RNA) where: Base-Base interactions energy: -443.761 where: short stacking energy: -173.106 Base-Backbone interact. energy: -0.002 local terms energy: -162.858191 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -598.763116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.763116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987949 (E_RNA) where: Base-Base interactions energy: -443.438 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.001 local terms energy: -155.548680 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -581.215051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.215051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.760057 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -172.817 Base-Backbone interact. energy: -0.014 local terms energy: -148.317520 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -589.466835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.466835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.809275 (E_RNA) where: Base-Base interactions energy: -432.349 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.126 local terms energy: -157.334604 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -598.627874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.747077 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.000 local terms energy: -162.414299 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.488 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: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -583.376059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.376059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.013395 (E_RNA) where: Base-Base interactions energy: -424.651 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.000 local terms energy: -159.362372 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -51.306 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: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -558.214208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454710 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.033 local terms energy: -151.718363 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -564.250551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.250551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725513 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.002 local terms energy: -158.364124 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -559.291863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.291863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.635895 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.009 local terms energy: -140.056194 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -529.909859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314565 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -147.337 Base-Backbone interact. energy: -0.589 local terms energy: -133.495206 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -46.422 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: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -609.273328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.273328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.726300 (E_RNA) where: Base-Base interactions energy: -443.975 where: short stacking energy: -169.871 Base-Backbone interact. energy: -0.295 local terms energy: -165.456004 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -603.078471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.078471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.266582 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -172.138 Base-Backbone interact. energy: -0.199 local terms energy: -164.724301 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -589.532864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.532864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.906540 (E_RNA) where: Base-Base interactions energy: -437.466 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.001 local terms energy: -152.440359 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -590.264825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.343539 (E_RNA) where: Base-Base interactions energy: -436.905 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.001 local terms energy: -153.437202 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -49.546 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: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -587.690545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.690545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.875747 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.000 local terms energy: -164.195154 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -48.022 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: 467 Temperature: 1.150000 Total energy: -567.226450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.394309 (E_RNA) where: Base-Base interactions energy: -414.067 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.166 local terms energy: -154.755596 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -573.820066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.594724 (E_RNA) where: Base-Base interactions energy: -423.759 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.007 local terms energy: -150.829600 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -576.002893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.002893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.129717 (E_RNA) where: Base-Base interactions energy: -424.259 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.158 local terms energy: -151.712696 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -548.493949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.493949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928604 (E_RNA) where: Base-Base interactions energy: -406.454 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.001 local terms energy: -142.473072 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -568.108024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.108024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.311999 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.314 local terms energy: -148.602505 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -48.492 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -599.721125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.721125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.841686 (E_RNA) where: Base-Base interactions energy: -445.800 where: short stacking energy: -167.123 Base-Backbone interact. energy: -0.006 local terms energy: -154.035498 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.222 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: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -603.402179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.402179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.534305 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.001 local terms energy: -161.435598 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -48.789 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: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -597.630371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.733709 (E_RNA) where: Base-Base interactions energy: -435.636 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.002 local terms energy: -162.095755 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -597.007798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.007798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.218142 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.001 local terms energy: -157.212162 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.759 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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -580.039713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.039713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201911 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -167.300 Base-Backbone interact. energy: 0.247 local terms energy: -152.508736 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -570.683683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206982 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.000 local terms energy: -150.481923 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -561.533087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.533087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.966630 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.001 local terms energy: -147.105187 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -44.868 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: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -561.912767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.290902 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.001 local terms energy: -142.735353 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -547.498935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.498935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.083731 (E_RNA) where: Base-Base interactions energy: -421.596 where: short stacking energy: -159.871 Base-Backbone interact. energy: 0.117 local terms energy: -126.605106 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -540.142500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.142500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436156 (E_RNA) where: Base-Base interactions energy: -398.728 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.157 local terms energy: -141.550915 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -45.963 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: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -610.554741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.554741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.678016 (E_RNA) where: Base-Base interactions energy: -450.095 where: short stacking energy: -176.402 Base-Backbone interact. energy: -0.018 local terms energy: -160.564897 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.997 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: 469 Temperature: 0.950000 Total energy: -594.651492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.651492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.720967 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.001 local terms energy: -157.949314 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -591.773142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.964594 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.001 local terms energy: -156.232313 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -582.046065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.046065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.340062 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.002 local terms energy: -153.390789 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -48.656 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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -577.389823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683278 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.239 local terms energy: -149.319446 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -583.579997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.030642 (E_RNA) where: Base-Base interactions energy: -438.444 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.001 local terms energy: -145.683699 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -566.132015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.323191 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.002 local terms energy: -142.978232 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -559.647626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.392708 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.003 local terms energy: -141.651867 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -47.363 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -560.973866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.973866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.163064 (E_RNA) where: Base-Base interactions energy: -414.504 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.002 local terms energy: -146.656518 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -543.239962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.239962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849113 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.002 local terms energy: -145.861547 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.214 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: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -605.557476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.557476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.772180 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.001 local terms energy: -162.975692 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -599.817961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.817961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218204 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -169.781 Base-Backbone interact. energy: -0.003 local terms energy: -163.403849 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -53.180 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: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -593.010580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.295394 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.007 local terms energy: -159.681607 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.184 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -591.642356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.642356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.839909 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.239 local terms energy: -154.589699 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -576.181380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.413656 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.001 local terms energy: -147.641742 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.594 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -572.315171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.788611 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.003 local terms energy: -156.102141 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -560.130508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.130508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.295234 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -157.435 Base-Backbone interact. energy: 0.808 local terms energy: -146.450836 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -565.920911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.920911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.201746 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.003 local terms energy: -144.260927 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -48.600 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: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -548.866790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.866790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.542422 (E_RNA) where: Base-Base interactions energy: -400.042 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.010 local terms energy: -149.489731 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -550.335611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.739664 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.008 local terms energy: -146.050102 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -606.724790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.724790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.842498 (E_RNA) where: Base-Base interactions energy: -449.002 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.001 local terms energy: -157.839910 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -605.881891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.881891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349439 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.005 local terms energy: -173.009156 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.289 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: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -589.933924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.933924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.069940 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.067 local terms energy: -165.198501 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -590.523625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.523625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.638668 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.253 local terms energy: -156.781325 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -585.240387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.240387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562754 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.413 local terms energy: -151.630424 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -568.637334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.405544 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.000 local terms energy: -156.500564 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -568.010457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.010457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.345980 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.004 local terms energy: -147.674420 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -48.484 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: 471 Temperature: 1.250000 Total energy: -557.470174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.470174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.861408 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.243 local terms energy: -141.008074 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -551.726277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.726277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.426102 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.036 local terms energy: -142.847225 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -544.956765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.956765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.737990 (E_RNA) where: Base-Base interactions energy: -404.367 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.003 local terms energy: -141.367555 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -48.128 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -607.691889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.691889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.874628 (E_RNA) where: Base-Base interactions energy: -441.810 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.157 local terms energy: -165.907839 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -600.344198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.344198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.651648 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.001 local terms energy: -167.894414 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -587.917158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.917158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184563 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -168.460 Base-Backbone interact. energy: -0.165 local terms energy: -152.285067 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.553 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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -586.700433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.873949 (E_RNA) where: Base-Base interactions energy: -435.452 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.001 local terms energy: -151.420806 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -45.891 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: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -584.077231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.077231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.302044 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.001 local terms energy: -154.044825 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -568.981019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.132337 (E_RNA) where: Base-Base interactions energy: -430.339 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.005 local terms energy: -138.788395 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -48.754 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: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -576.029090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.029090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.323103 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.002 local terms energy: -154.342867 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -561.412814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.412814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.625295 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.004 local terms energy: -146.240080 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -48.296 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: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -560.177008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.177008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.260899 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.003 local terms energy: -146.818158 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -44.831 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -547.276157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.584523 (E_RNA) where: Base-Base interactions energy: -422.762 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.660 local terms energy: -125.938015 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -601.410964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.410964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.530618 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.005 local terms energy: -154.534623 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -599.797739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.797739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918465 (E_RNA) where: Base-Base interactions energy: -444.149 where: short stacking energy: -173.848 Base-Backbone interact. energy: -0.001 local terms energy: -155.769101 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -583.397058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.397058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.870745 (E_RNA) where: Base-Base interactions energy: -428.453 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.002 local terms energy: -155.416598 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -49.077 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: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -587.290856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.290856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592682 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.003 local terms energy: -155.468350 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -52.425 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: 473 Temperature: 1.100000 Total energy: -586.486037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.486037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.612211 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.001 local terms energy: -165.484467 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -559.436022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.436022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184971 (E_RNA) where: Base-Base interactions energy: -414.231 where: short stacking energy: -163.020 Base-Backbone interact. energy: -0.001 local terms energy: -145.952751 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -553.217422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.217422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.572144 (E_RNA) where: Base-Base interactions energy: -412.272 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.005 local terms energy: -141.295481 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -563.757920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.757920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998993 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -162.805 Base-Backbone interact. energy: -0.609 local terms energy: -148.261666 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -47.503 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: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -567.464238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.464238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.791504 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.007 local terms energy: -141.490793 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.649 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: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -551.900079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.900079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.276522 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.004 local terms energy: -139.639606 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -599.946736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.946736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.060423 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.002 local terms energy: -162.740595 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -598.171683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.171683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.496377 (E_RNA) where: Base-Base interactions energy: -435.789 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.001 local terms energy: -162.706993 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -595.917894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.917894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.183797 (E_RNA) where: Base-Base interactions energy: -441.391 where: short stacking energy: -170.991 Base-Backbone interact. energy: -0.003 local terms energy: -154.790440 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -578.677955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.892021 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.156 local terms energy: -156.679194 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -569.403382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.403382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609515 (E_RNA) where: Base-Base interactions energy: -430.018 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.003 local terms energy: -139.588293 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -569.967426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.967426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.303206 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.004 local terms energy: -145.474920 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -566.997563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.997563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.730503 (E_RNA) where: Base-Base interactions energy: -426.319 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.001 local terms energy: -141.410869 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -560.927567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.927567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.147216 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.006 local terms energy: -144.305394 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -552.410413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.410413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737263 (E_RNA) where: Base-Base interactions energy: -399.311 where: short stacking energy: -147.838 Base-Backbone interact. energy: 0.026 local terms energy: -153.452061 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -550.920685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.920685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.211905 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.001 local terms energy: -130.442325 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -607.498447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.498447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.716173 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.000 local terms energy: -170.460593 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -598.116995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.116995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.248616 (E_RNA) where: Base-Base interactions energy: -438.503 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.001 local terms energy: -159.744719 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -49.027 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: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -595.462269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.462269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.655579 (E_RNA) where: Base-Base interactions energy: -435.892 where: short stacking energy: -172.324 Base-Backbone interact. energy: -0.001 local terms energy: -159.763341 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -579.713952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.713952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.993544 (E_RNA) where: Base-Base interactions energy: -425.200 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.005 local terms energy: -155.270822 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -596.689010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.689010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965979 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.001 local terms energy: -167.508711 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -51.162 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: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -580.981444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131011 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.005 local terms energy: -160.883562 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -563.063137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.063137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.313399 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.011 local terms energy: -142.676812 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -571.797870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.797870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.057403 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.003 local terms energy: -146.478600 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -541.995467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.995467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.856614 (E_RNA) where: Base-Base interactions energy: -408.407 where: short stacking energy: -153.109 Base-Backbone interact. energy: -0.593 local terms energy: -133.856453 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -43.161 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -564.847440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.141134 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.001 local terms energy: -149.387776 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -605.430228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.430228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.545263 (E_RNA) where: Base-Base interactions energy: -444.498 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.001 local terms energy: -161.045840 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -607.729121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.729121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.143256 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.123 local terms energy: -164.594768 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -591.049998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680044 (E_RNA) where: Base-Base interactions energy: -432.229 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.158 local terms energy: -159.293425 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -49.149 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: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -584.594415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.594415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.823396 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.239 local terms energy: -159.157900 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -47.591 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: 476 Temperature: 1.100000 Total energy: -585.885209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127442 (E_RNA) where: Base-Base interactions energy: -436.571 where: short stacking energy: -170.208 Base-Backbone interact. energy: -0.004 local terms energy: -149.552619 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -579.265629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.265629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.426216 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.001 local terms energy: -150.983124 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -565.752945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.752945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.301118 (E_RNA) where: Base-Base interactions energy: -421.355 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.007 local terms energy: -144.939672 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -49.714 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: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -568.354741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.354741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.901845 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.001 local terms energy: -146.474929 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -50.328 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: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -536.976725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.976725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.128930 (E_RNA) where: Base-Base interactions energy: -400.613 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.001 local terms energy: -136.515078 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -547.527596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.527596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.872614 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.006 local terms energy: -143.416781 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -49.274 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: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -609.076670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.076670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.306342 (E_RNA) where: Base-Base interactions energy: -442.463 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.001 local terms energy: -166.903011 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.230 (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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -604.650907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.650907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.727124 (E_RNA) where: Base-Base interactions energy: -444.827 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.007 local terms energy: -159.892785 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -598.548420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.548420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.785653 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -166.681 Base-Backbone interact. energy: -0.001 local terms energy: -165.994730 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -585.635071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691298 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.010 local terms energy: -156.234713 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -579.537812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.537812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.972704 (E_RNA) where: Base-Base interactions energy: -432.289 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.008 local terms energy: -149.404350 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -588.513856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.513856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.792298 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -174.699 Base-Backbone interact. energy: -0.043 local terms energy: -149.037977 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -572.099630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.099630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254625 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.280 local terms energy: -158.735956 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -567.689159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.975455 (E_RNA) where: Base-Base interactions energy: -426.908 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.003 local terms energy: -141.063559 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.169 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: 477 Temperature: 1.300000 Total energy: -535.563983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.563983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.827737 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.010 local terms energy: -137.980626 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -556.244180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.244180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013981 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.000 local terms energy: -140.003839 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -48.610 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: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -607.794218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.794218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.057881 (E_RNA) where: Base-Base interactions energy: -449.352 where: short stacking energy: -173.737 Base-Backbone interact. energy: -0.000 local terms energy: -159.426978 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -592.206152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.206152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320715 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.015 local terms energy: -155.073992 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.782 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -597.193724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.193724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540619 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -165.607 Base-Backbone interact. energy: -0.008 local terms energy: -160.434587 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.674 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: 478 Temperature: 1.050000 Total energy: -592.402949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.402949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568817 (E_RNA) where: Base-Base interactions energy: -431.966 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.006 local terms energy: -160.596775 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.209 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: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -594.720091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.011349 (E_RNA) where: Base-Base interactions energy: -428.982 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.002 local terms energy: -166.028083 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.092 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: 478 Temperature: 1.150000 Total energy: -569.991468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.991468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.414476 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -160.572 Base-Backbone interact. energy: 1.437 local terms energy: -148.934909 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -571.113574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.113574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.709279 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.125 local terms energy: -159.640703 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.895 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -552.112255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.445042 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.009 local terms energy: -142.425088 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -547.869537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.869537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.594616 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.008 local terms energy: -134.785868 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -514.204554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.204554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.400798 (E_RNA) where: Base-Base interactions energy: -395.006 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.005 local terms energy: -119.390009 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -44.264 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: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -612.435403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.435403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.682346 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -172.101 Base-Backbone interact. energy: -0.000 local terms energy: -170.189315 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -615.651090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.651090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.892027 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -175.233 Base-Backbone interact. energy: -0.001 local terms energy: -172.239690 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -601.998697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.998697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.072333 (E_RNA) where: Base-Base interactions energy: -443.607 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.002 local terms energy: -158.463658 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -50.519 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: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -591.626764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.626764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.848089 (E_RNA) where: Base-Base interactions energy: -432.058 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.002 local terms energy: -159.787628 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -580.525815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.967062 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.002 local terms energy: -152.779744 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -577.359730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150751 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.002 local terms energy: -145.372781 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -580.358853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.461821 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.007 local terms energy: -149.274462 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -554.426156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.426156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921863 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.017 local terms energy: -144.546655 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -48.408 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: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -546.205072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.205072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.434905 (E_RNA) where: Base-Base interactions energy: -418.227 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.010 local terms energy: -128.197438 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -46.309 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: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -528.979317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.979317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.334176 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.252 local terms energy: -123.013896 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -611.233957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.233957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.432918 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.001 local terms energy: -167.160440 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -601.545443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.545443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.154711 (E_RNA) where: Base-Base interactions energy: -439.475 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.001 local terms energy: -162.678770 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -596.494189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.494189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.635589 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.044 local terms energy: -161.078213 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -591.346107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.346107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.498089 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.043 local terms energy: -152.922247 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -52.099 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -576.946887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.946887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.242935 (E_RNA) where: Base-Base interactions energy: -427.001 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.000 local terms energy: -150.241749 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -47.322 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: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -579.395711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.681455 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.001 local terms energy: -152.297060 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -579.231617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459973 (E_RNA) where: Base-Base interactions energy: -421.162 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.004 local terms energy: -162.673955 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.816 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: 4.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -549.684844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.503272 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -150.858 Base-Backbone interact. energy: -0.003 local terms energy: -143.331527 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -547.170351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849900 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.004 local terms energy: -140.437573 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -541.095156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.095156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.638157 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.123 local terms energy: -143.970089 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -608.489616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.705780 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.008 local terms energy: -171.397118 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -607.245771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.245771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.400823 (E_RNA) where: Base-Base interactions energy: -440.529 where: short stacking energy: -171.212 Base-Backbone interact. energy: -0.002 local terms energy: -166.870054 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.069 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: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -596.113510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.278733 (E_RNA) where: Base-Base interactions energy: -439.765 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.000 local terms energy: -157.488385 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -586.407964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.407964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.697736 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.123 local terms energy: -156.727734 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -584.876295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.876295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229584 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -155.320165 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -574.900711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.447800 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.003 local terms energy: -149.346275 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -565.171865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.171865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.456737 (E_RNA) where: Base-Base interactions energy: -418.076 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.008 local terms energy: -147.854672 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -553.488267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.488267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.908661 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.289 local terms energy: -138.307086 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -45.293 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: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -560.032787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.032787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.323530 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.007 local terms energy: -143.248514 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -48.244 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -553.974150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.443276 (E_RNA) where: Base-Base interactions energy: -405.537 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.283 local terms energy: -148.659824 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -613.205675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.205675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.456968 (E_RNA) where: Base-Base interactions energy: -440.100 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.004 local terms energy: -173.353225 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -610.192770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.192770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.254674 (E_RNA) where: Base-Base interactions energy: -439.970 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.002 local terms energy: -170.282306 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -51.274 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -595.475449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.756995 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.001 local terms energy: -159.119852 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -52.993 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -596.118987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508813 (E_RNA) where: Base-Base interactions energy: -433.904 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.001 local terms energy: -162.604097 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -580.711734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162157 (E_RNA) where: Base-Base interactions energy: -428.354 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.011 local terms energy: -152.796945 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -51.481 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -573.804649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.804649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.167095 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.616 local terms energy: -145.930458 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -576.228275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.228275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.768113 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.124 local terms energy: -154.654808 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -537.000230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.000230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389343 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.321 local terms energy: -133.226027 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -44.301 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: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -559.462621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.462621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.925601 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -157.816 Base-Backbone interact. energy: -0.003 local terms energy: -149.274575 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.711 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: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -552.217566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.599878 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.004 local terms energy: -136.171138 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -46.827 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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -613.973566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.973566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.379666 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.000 local terms energy: -172.288349 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -51.114 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: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -609.322240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.322240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.513640 (E_RNA) where: Base-Base interactions energy: -448.388 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.002 local terms energy: -161.124012 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -591.371620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.527217 (E_RNA) where: Base-Base interactions energy: -441.174 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.127 local terms energy: -150.226402 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -48.901 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -599.306666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.306666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578814 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.002 local terms energy: -159.304635 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -587.648551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.648551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862748 (E_RNA) where: Base-Base interactions energy: -429.026 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.000 local terms energy: -159.785992 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -577.836449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.836449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.996396 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.169 local terms energy: -148.779086 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.804 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: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -577.130220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345145 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -170.955 Base-Backbone interact. energy: -0.008 local terms energy: -145.578067 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -568.196003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.196003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.749040 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.003 local terms energy: -157.971764 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -552.209224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.209224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816155 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.000 local terms energy: -138.686067 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -558.977725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.977725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.342602 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.123 local terms energy: -135.385936 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -47.344 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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -609.260265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.260265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.514633 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.001 local terms energy: -161.726205 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -51.965 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: 8 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -600.617250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.102545 (E_RNA) where: Base-Base interactions energy: -448.713 where: short stacking energy: -178.563 Base-Backbone interact. energy: -0.002 local terms energy: -152.387654 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -50.472 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: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -600.902719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228129 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -164.472 Base-Backbone interact. energy: -0.003 local terms energy: -163.907344 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.216 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: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -574.868351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.868351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.263938 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.012 local terms energy: -148.893486 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -574.926788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.926788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.122928 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.005 local terms energy: -148.221771 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.607 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: 484 Temperature: 1.150000 Total energy: -588.460604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.460604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.544942 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.002 local terms energy: -158.802642 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -582.422006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.075079 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.001 local terms energy: -155.151318 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -50.457 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: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -562.455358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092657 (E_RNA) where: Base-Base interactions energy: -415.583 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.123 local terms energy: -147.386625 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -558.696341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.181579 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.004 local terms energy: -148.251433 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -537.313781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731517 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.004 local terms energy: -136.211569 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.194 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -602.044696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.044696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.479097 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -170.936 Base-Backbone interact. energy: -0.003 local terms energy: -159.682465 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.108 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: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -601.662905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.662905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.779147 (E_RNA) where: Base-Base interactions energy: -437.808 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.008 local terms energy: -163.962434 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -50.223 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: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -604.557172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.557172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.689357 (E_RNA) where: Base-Base interactions energy: -449.222 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.000 local terms energy: -155.467275 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.985 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: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -589.899672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.899672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.033733 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.000 local terms energy: -160.820779 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -578.917454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.917454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160061 (E_RNA) where: Base-Base interactions energy: -429.300 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.001 local terms energy: -149.858365 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -573.468380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.468380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061927 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.001 local terms energy: -156.117280 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -569.615127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.071918 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.001 local terms energy: -144.477145 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -567.190954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.190954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357384 (E_RNA) where: Base-Base interactions energy: -424.569 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.002 local terms energy: -143.349856 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -566.920052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.920052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.273233 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.001 local terms energy: -145.561324 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -48.324 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: 485 Temperature: 1.350000 Total energy: -550.050773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.253301 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.004 local terms energy: -133.179715 where: bonds (distance) C4'-P energy: -11.057 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -47.986 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: 486 Temperature: 0.900000 Total energy: -609.645677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.645677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.683912 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.000 local terms energy: -169.259026 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -603.711518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.711518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.868834 (E_RNA) where: Base-Base interactions energy: -444.074 where: short stacking energy: -175.815 Base-Backbone interact. energy: -0.002 local terms energy: -159.792970 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -51.038 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: 486 Temperature: 1.000000 Total energy: -600.175858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.175858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406839 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.005 local terms energy: -161.321896 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -588.333302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.333302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471833 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.003 local terms energy: -151.243614 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -49.753 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: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -579.316507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.316507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.596265 (E_RNA) where: Base-Base interactions energy: -429.859 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -149.736342 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -584.696750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949691 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.009 local terms energy: -161.661052 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -570.736258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907921 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.008 local terms energy: -150.969063 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -574.011215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410684 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.058 local terms energy: -147.343685 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -564.954066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334364 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.001 local terms energy: -159.865217 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -556.560252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.560252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.349278 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.001 local terms energy: -152.910494 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -612.336136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.336136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.615460 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -172.526 Base-Backbone interact. energy: -0.012 local terms energy: -171.130747 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -608.857849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.857849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.019420 (E_RNA) where: Base-Base interactions energy: -445.122 where: short stacking energy: -175.962 Base-Backbone interact. energy: -0.003 local terms energy: -163.895257 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -590.803156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.803156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.151403 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.004 local terms energy: -156.107619 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -47.360 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: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -586.320116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.320116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661149 (E_RNA) where: Base-Base interactions energy: -419.536 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.005 local terms energy: -167.120679 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -577.481222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.036432 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.045 local terms energy: -152.831239 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -51.432 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: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -576.577512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.577512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167412 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.575 local terms energy: -153.542594 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.199 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: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -577.071178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.071178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.514448 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.001 local terms energy: -152.473485 where: bonds (distance) C4'-P energy: -30.858 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -568.098505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.098505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.378990 (E_RNA) where: Base-Base interactions energy: -417.849 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.004 local terms energy: -150.526094 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -549.484506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.619007 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.004 local terms energy: -138.951600 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -550.429071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.761087 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.002 local terms energy: -133.458504 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.292 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: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -610.938515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.938515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.249439 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -174.516 Base-Backbone interact. energy: -0.000 local terms energy: -165.047241 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -601.834663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.834663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.382171 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.004 local terms energy: -166.873040 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -49.681 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: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -593.252021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.467327 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -171.644 Base-Backbone interact. energy: -0.044 local terms energy: -151.820225 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -584.755315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.755315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.950853 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.001 local terms energy: -151.117549 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -578.535172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.219024 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.001 local terms energy: -147.174040 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -574.292670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.292670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.436991 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -165.186 Base-Backbone interact. energy: -0.026 local terms energy: -157.958850 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -565.850838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.850838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075610 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.002 local terms energy: -147.688837 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -569.773191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.773191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.682140 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.141 local terms energy: -152.192622 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.909 (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: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -537.250398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.250398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.328451 (E_RNA) where: Base-Base interactions energy: -399.849 where: short stacking energy: -147.116 Base-Backbone interact. energy: 0.012 local terms energy: -137.490642 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -549.863305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.235998 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.123 local terms energy: -146.882470 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -50.055 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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -609.086507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.086507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.192194 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -172.723 Base-Backbone interact. energy: -0.000 local terms energy: -166.264755 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.222 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: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -607.397046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.397046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.550120 (E_RNA) where: Base-Base interactions energy: -439.111 where: short stacking energy: -173.025 Base-Backbone interact. energy: -0.002 local terms energy: -168.436752 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -48.221 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -586.913041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.913041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.099639 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.001 local terms energy: -155.919087 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -49.387 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: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -596.380901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.380901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511012 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -172.908 Base-Backbone interact. energy: -0.001 local terms energy: -159.630149 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -579.667840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.667840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.883069 (E_RNA) where: Base-Base interactions energy: -425.406 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.165 local terms energy: -154.312121 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -579.462420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.462420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.641065 (E_RNA) where: Base-Base interactions energy: -432.372 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.001 local terms energy: -147.268778 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -51.691 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -564.612906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.612906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.894691 (E_RNA) where: Base-Base interactions energy: -427.418 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.129 local terms energy: -137.597847 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -564.810412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.810412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.674762 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.010 local terms energy: -147.586566 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -568.056638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.056638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534956 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.242 local terms energy: -149.156909 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.757 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: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -542.058358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.058358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.585278 (E_RNA) where: Base-Base interactions energy: -407.074 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.004 local terms energy: -135.507625 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -612.429136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.429136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.529744 (E_RNA) where: Base-Base interactions energy: -446.957 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.027 local terms energy: -165.545206 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -50.019 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: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -615.602277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.602277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.916533 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.000 local terms energy: -174.550311 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -581.552173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.896511 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.166 local terms energy: -153.515279 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -579.932514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262852 (E_RNA) where: Base-Base interactions energy: -428.792 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.007 local terms energy: -151.463378 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -51.121 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: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -576.243588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.709941 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.003 local terms energy: -156.964583 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -570.998838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.998838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.806385 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.001 local terms energy: -144.557564 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -567.468816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.468816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.560850 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.002 local terms energy: -146.984591 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -560.848070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.848070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.098410 (E_RNA) where: Base-Base interactions energy: -425.689 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.004 local terms energy: -135.405744 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -534.488812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.488812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.832509 (E_RNA) where: Base-Base interactions energy: -405.859 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.161 local terms energy: -128.812191 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -551.026143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.768186 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -160.131 Base-Backbone interact. energy: 0.056 local terms energy: -149.698754 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -614.435211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.435211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.794021 (E_RNA) where: Base-Base interactions energy: -447.105 where: short stacking energy: -176.125 Base-Backbone interact. energy: -0.001 local terms energy: -168.770528 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -588.761815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.761815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046682 (E_RNA) where: Base-Base interactions energy: -439.900 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.018 local terms energy: -149.128034 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -597.425020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.425020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.604485 (E_RNA) where: Base-Base interactions energy: -442.978 where: short stacking energy: -170.392 Base-Backbone interact. energy: -0.043 local terms energy: -155.201041 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -580.454609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.454609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.652169 (E_RNA) where: Base-Base interactions energy: -428.963 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.001 local terms energy: -152.025202 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -567.243393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.243393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.440933 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.000 local terms energy: -152.030707 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -47.198 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: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -573.242899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.242899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.616858 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.000 local terms energy: -154.486641 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -576.562038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.562038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966857 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.004 local terms energy: -145.214970 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -542.910596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.910596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.488623 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.003 local terms energy: -125.213123 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -45.497 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: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -545.513442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.513442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772147 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -152.569 Base-Backbone interact. energy: -0.042 local terms energy: -139.777689 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -551.296387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.296387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.055637 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.003 local terms energy: -147.662960 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -619.155235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.155235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.260176 (E_RNA) where: Base-Base interactions energy: -452.602 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.005 local terms energy: -166.878157 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -595.791811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.791811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080895 (E_RNA) where: Base-Base interactions energy: -436.160 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.001 local terms energy: -159.920026 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -585.710403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.710403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.929500 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.002 local terms energy: -159.128381 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -48.084 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: 492 Temperature: 1.050000 Total energy: -597.780408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.780408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.947850 (E_RNA) where: Base-Base interactions energy: -432.703 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.006 local terms energy: -167.567297 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -581.451703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.451703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.854830 (E_RNA) where: Base-Base interactions energy: -433.040 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.002 local terms energy: -148.812796 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -576.925200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.170191 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.025 local terms energy: -150.135956 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -576.999822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.483491 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -161.479 Base-Backbone interact. energy: -0.000 local terms energy: -153.298881 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -535.863531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.863531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.241390 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.005 local terms energy: -125.832602 where: bonds (distance) C4'-P energy: -9.317 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -556.233623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.233623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.613448 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.178 local terms energy: -144.121331 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -530.860040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.860040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473895 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.005 local terms energy: -120.518328 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -612.892591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.892591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.228331 (E_RNA) where: Base-Base interactions energy: -446.964 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.002 local terms energy: -166.910110 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -598.563738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.563738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680107 (E_RNA) where: Base-Base interactions energy: -443.216 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.001 local terms energy: -155.463378 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.077 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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -588.960114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.960114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.170756 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -169.673 Base-Backbone interact. energy: -0.067 local terms energy: -153.716663 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -590.841508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.841508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.924490 (E_RNA) where: Base-Base interactions energy: -439.526 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.001 local terms energy: -151.397628 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -591.996099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.309823 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.002 local terms energy: -151.950699 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -577.882766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.882766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.405161 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.003 local terms energy: -158.609948 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -574.884830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.884830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126975 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.306 local terms energy: -145.366589 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -566.332286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.332286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.727977 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.002 local terms energy: -144.853907 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.224 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: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -540.282354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.282354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.488345 (E_RNA) where: Base-Base interactions energy: -401.192 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.009 local terms energy: -139.286961 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -46.569 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: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -535.959613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.959613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.798027 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -159.165 Base-Backbone interact. energy: 0.539 local terms energy: -128.707594 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -608.098955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.098955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.261711 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.169 local terms energy: -171.021279 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.875 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: 494 Temperature: 0.950000 Total energy: -605.051291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.051291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.238753 (E_RNA) where: Base-Base interactions energy: -443.830 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.003 local terms energy: -161.469264 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -597.953626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266131 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.041 local terms energy: -158.497993 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -584.593484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.593484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.786580 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.124 local terms energy: -154.629262 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -50.893 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: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -587.680030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.680030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.938216 (E_RNA) where: Base-Base interactions energy: -438.260 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.001 local terms energy: -149.676511 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -46.732 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -576.526716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.526716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584521 (E_RNA) where: Base-Base interactions energy: -416.925 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.006 local terms energy: -159.653293 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.834 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: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -559.995250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.995250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.643064 (E_RNA) where: Base-Base interactions energy: -417.240 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.004 local terms energy: -143.399158 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -567.105412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.241449 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.004 local terms energy: -152.961698 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -545.732606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.732606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782834 (E_RNA) where: Base-Base interactions energy: -408.560 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.002 local terms energy: -137.220838 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -46.265 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: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -542.011961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.011961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.504974 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.002 local terms energy: -134.864954 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -48.236 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: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -606.888261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.888261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.064851 (E_RNA) where: Base-Base interactions energy: -442.125 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.252 local terms energy: -164.688474 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -612.561467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.561467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.876260 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -172.320 Base-Backbone interact. energy: -0.001 local terms energy: -170.002593 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -593.669751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.837646 (E_RNA) where: Base-Base interactions energy: -439.419 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.125 local terms energy: -154.293240 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.441 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -587.902887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.902887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184469 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.001 local terms energy: -151.105092 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.107 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: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -584.649810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.649810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.029588 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -165.414 Base-Backbone interact. energy: -0.001 local terms energy: -155.731328 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -560.785087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.105659 (E_RNA) where: Base-Base interactions energy: -412.492 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.008 local terms energy: -148.605447 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -48.240 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: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -568.674047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015361 (E_RNA) where: Base-Base interactions energy: -425.802 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.001 local terms energy: -143.211640 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -48.428 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: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -561.246826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.246826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.498619 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.039 local terms energy: -147.559209 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -50.445 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: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -561.610636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.610636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.081830 (E_RNA) where: Base-Base interactions energy: -410.723 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.003 local terms energy: -151.355610 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -543.508170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.508170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055606 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.005 local terms energy: -135.334985 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -50.132 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) out arg RESULTS//1/H57-8c35d64c_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -613.810967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.810967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.218415 (E_RNA) where: Base-Base interactions energy: -452.301 where: short stacking energy: -176.738 Base-Backbone interact. energy: -0.007 local terms energy: -161.910281 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -52.294 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -599.625631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.625631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.846062 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.002 local terms energy: -163.212925 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -605.419217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.419217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.600534 (E_RNA) where: Base-Base interactions energy: -442.337 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.003 local terms energy: -163.260629 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -51.280 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: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -591.124088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.124088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.508076 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.068 local terms energy: -162.807637 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -48.825 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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -562.244342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.244342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.675535 (E_RNA) where: Base-Base interactions energy: -422.972 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.019 local terms energy: -139.684994 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -46.232 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: 496 Temperature: 1.150000 Total energy: -579.415552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.415552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.613592 (E_RNA) where: Base-Base interactions energy: -438.677 where: short stacking energy: -169.596 Base-Backbone interact. energy: -0.001 local terms energy: -140.935657 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -575.649589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.859041 (E_RNA) where: Base-Base interactions energy: -426.243 where: short stacking energy: -164.257 Base-Backbone interact. energy: 1.257 local terms energy: -150.873182 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -48.470 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: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -561.225789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.225789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.545410 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.938 local terms energy: -145.228359 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -556.824439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304663 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.325 local terms energy: -148.663610 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -45.679 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: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -557.334936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.334936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.904842 (E_RNA) where: Base-Base interactions energy: -412.032 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.011 local terms energy: -145.861500 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -51.234 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE